Counting on natural products for drug design

Network pharmacology: the next paradigm in drug discovery

Hopkins, A. L. (2008) · Nature Chemical Biology · doi:10.1038/nchembio.118 · Cited by 4,622 · see citing works

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

Baell, J. B., & Holloway, G. A. (2010) · Journal of Medicinal Chemistry · doi:10.1021/jm901137j · Cited by 3,963 · see citing works

Drug-like properties and the causes of poor solubility and poor permeability

Lipinski, C. A. (2000) · Journal of Pharmacological and Toxicological Methods · doi:10.1016/s1056-8719(00)00107-6 · Cited by 3,776 · see citing works

DrugBank: a knowledgebase for drugs, drug actions and drug targets

Wishart, D. S., Knox, C., Guo, A. C., Cheng, D., Shrivastava, S., Tzur, D., Gautam, B., & Hassanali, M. (2007) · Nucleic Acids Research · doi:10.1093/nar/gkm958 · Cited by 2,852 · see citing works

The re-emergence of natural products for drug discovery in the genomics era

Harvey, A. L., Edrada‐Ebel, R., & Quinn, R. J. (2015) · Nature Reviews Drug Discovery · doi:10.1038/nrd4510 · Cited by 2,601 · see citing works

The evolving role of natural products in drug discovery

Koehn, F. E., & Carter, G. T. (2005) · Nature Reviews Drug Discovery · doi:10.1038/nrd1657 · Cited by 2,579 · see citing works

Relating protein pharmacology by ligand chemistry

Keiser, M. J., Roth, B. L., Armbruster, B. N., Ernsberger, P., Irwin, J. J., & Shoichet, B. K. (2007) · Nature Biotechnology · doi:10.1038/nbt1284 · Cited by 2,402 · see citing works

Quantifying the chemical beauty of drugs

Bickerton, G. R., Paolini, G. V., Besnard, J., Mureşan, S., & Hopkins, A. L. (2012) · Nature Chemistry · doi:10.1038/nchem.1243 · Cited by 2,301 · see citing works

Natural products in drug discovery

Harvey, A. L. (2008) · Drug Discovery Today · doi:10.1016/j.drudis.2008.07.004 · Cited by 1,836 · see citing works

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

Gfeller, D., Grosdidier, A., Wirth, M., Daina, A., Michielin, O. A., & Zoete, V. (2014) · Nucleic Acids Research · doi:10.1093/nar/gku293 · Cited by 1,811 · see citing works

Predicting new molecular targets for known drugs

Keiser, M. J., Setola, V., Irwin, J. J., Laggner, C., Abbas, A. I., Hufeisen, S. J., Jensen, N. H., Kuijer, M. B., Matos, R. C., Tran, T. B., et al. (2009) · Nature · doi:10.1038/nature08506 · Cited by 1,667 · see citing works

The ChEMBL bioactivity database: an update

Bento, A. P., Gaulton, A., Hersey, A., Bellis, L. J., Chambers, J. K., Davies, M., Krüger, F. A., Light, Y., Mak, L., McGlinchey, S., et al. (2013) · Nucleic Acids Research · doi:10.1093/nar/gkt1031 · Cited by 1,487 · see citing works

A ‘Rule of Three’ for fragment-based lead discovery?

Congreve, M., Carr, R. A. E., Murray, C. W., & Jhoti, H. (2003) · Drug Discovery Today · doi:10.1016/s1359-6446(03)02831-9 · Cited by 1,365 · see citing works

The role of ligand efficiency metrics in drug discovery

Hopkins, A. L., Keserü, G. M., Leeson, P. D., Rees, D. C., & Reynolds, C. H. (2014) · Nature Reviews Drug Discovery · doi:10.1038/nrd4163 · Cited by 1,181 · see citing works

PASS: prediction of activity spectra for biologically active substances

Lagunin, A. A., Stepanchikova, A. V., Filimonov, D. A., & Poroikov, V. (2000) · Bioinformatics · doi:10.1093/bioinformatics/16.8.747 · Cited by 1,164 · see citing works

Chemistry: Chemical con artists foil drug discovery

Baell, J. B., & Walters, M. A. (2014) · Nature · doi:10.1038/513481a · Cited by 1,048 · see citing works

Virtual screening—an overview

Walters, W. P., Stahl, M. T., & Murcko, M. A. (1998) · Drug Discovery Today · doi:10.1016/s1359-6446(97)01163-x · Cited by 996 · see citing works

Large-scale prediction and testing of drug activity on side-effect targets

Lounkine, E., Keiser, M. J., Whitebread, S., Mikhailov, D., Hamon, J., Jenkins, J. L., Lavan, P., Weber, E., Doak, A. K., Côté, S., et al. (2012) · Nature · doi:10.1038/nature11159 · Cited by 880 · see citing works

Natural products: An evolving role in future drug discovery

Mishra, B. B., & Tiwari, V. K. (2011) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2011.07.057 · Cited by 863 · see citing works

The promise and peril of chemical probes

Arrowsmith, C. H., Audia, J. E., Austin, C., Baell, J., Bennett, J., Blagg, J., Bountra, C., Brennan, P. E., Brown, P. J., Bunnage, M. E., et al. (2015) · Nature Chemical Biology · doi:10.1038/nchembio.1867 · Cited by 839 · see citing works

An analysis of FDA-approved drugs: natural products and their derivatives

Patridge, E. V., Gareiss, P. C., Kinch, M. S., & Hoyer, D. (2015) · Drug Discovery Today · doi:10.1016/j.drudis.2015.01.009 · Cited by 836 · see citing works

TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

Chen, C. Y. (2011) · PLoS ONE · doi:10.1371/journal.pone.0015939 · Cited by 807 · see citing works

The rise of fragment-based drug discovery

Murray, C. W., & Rees, D. C. (2009) · Nature Chemistry · doi:10.1038/nchem.217 · Cited by 803 · see citing works

RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry

Lewell, X. Q., Judd, D. B., Watson, S. P., & Hann, M. M. (1998) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci970429i · Cited by 695 · see citing works

Drug–target interaction prediction: databases, web servers and computational models

Chen, X., Yan, C. C., Zhang, X., Zhang, X., Dai, F., Yin, J., & Zhang, Y. (2016) · Briefings in Bioinformatics · doi:10.1093/bib/bbv066 · Cited by 658 · see citing works

From Nature to Drug Discovery: The Indole Scaffold as a ‘Privileged Structure’

Alves, F. R. S., Barreiro, E. J., & Fraga, C. A. M. (2009) · Mini-Reviews in Medicinal Chemistry · doi:10.2174/138955709788452649 · Cited by 606 · see citing works

Identification of a common chemical signal regulating the induction of enzymes that protect against chemical carcinogenesis.

Talalay, P., Long, M. J., & Prochaska, H. J. (1988) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.85.21.8261 · Cited by 595 · see citing works

SuperPred: update on drug classification and target prediction

Nickel, J., Gohlke, B.-O., Erehman, J., Banerjee, P., Rong, W. W., Goede, A., Dunkel, M., & Preißner, R. (2014) · Nucleic Acids Research · doi:10.1093/nar/gku477 · Cited by 590 · see citing works

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

Giordanetto, F., & Kihlberg, J. O. (2013) · Journal of Medicinal Chemistry · doi:10.1021/jm400887j · Cited by 573 · see citing works

Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products

Antonchick, A. P., Gerding‐Reimers, C., Catarinella, M., Schürmann, M., Preut, H., Ziegler, S., Rauh, D., & Waldmann, H. (2010) · Nature Chemistry · doi:10.1038/nchem.730 · Cited by 570 · see citing works

Toward more realistic drug-target interaction predictions

Pahikkala, T., Airola, A., Pietilä, S., Shakyawar, S. K., Szwajda, A., Tang, J. P., & Aittokallio, T. A. (2014) · Briefings in Bioinformatics · doi:10.1093/bib/bbu010 · Cited by 564 · see citing works

Charting biologically relevant chemical space: A structural classification of natural products (SCONP)

Koch, М. A., Schuffenhauer, A., Scheck, M., Wetzel, S., Casaulta, M., Odermatt, A., Ertl, P., & Waldmann, H. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0503647102 · Cited by 544 · see citing works

Predicting drug metabolism: experiment and/or computation?

Kirchmair, J., Göller, A. H., Lang, D. H., Kunze, J., Testa, B., Wilson, I. D., Glen, R. C., & Schneider, G. (2015) · Nature Reviews Drug Discovery · doi:10.1038/nrd4581 · Cited by 507 · see citing works

Computational approaches to natural product discovery

Medema, M. H., & Fischbach, M. A. (2015) · Nature Chemical Biology · doi:10.1038/nchembio.1884 · Cited by 495 · see citing works

Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs

Seidler, J. A., McGovern, S. L., Doman, T. N., & Shoichet, B. K. (2003) · Journal of Medicinal Chemistry · doi:10.1021/jm030191r · Cited by 477 · see citing works

Why Drugs Fail - A Study on Side Effects in New Chemical Entities

Schuster, D., Laggner, C., & Langer, T. (2005) · Current Pharmaceutical Design · doi:10.2174/138161205774414510 · Cited by 417 · see citing works

Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery

Lachance, H., Wetzel, S., Kumar, K., & Waldmann, H. (2012) · Journal of Medicinal Chemistry · doi:10.1021/jm300288g · Cited by 403 · see citing works

Reactive compounds and in vitro false positives in HTS

Rishton, G. M. (1997) · Drug Discovery Today · doi:10.1016/s1359-6446(97)01083-0 · Cited by 348 · see citing works

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

Clemons, P. A., Bodycombe, N. E., Carrinski, H. A., Wilson, J. A., Shamji, A. F., Wagner, B. K., Koehler, A. N., & Schreiber, S. L. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1012741107 · Cited by 343 · see citing works

Multi-target approach for natural products in inflammation

Koeberle, A., & Werz, O. (2014) · Drug Discovery Today · doi:10.1016/j.drudis.2014.08.006 · Cited by 327 · see citing works

A ring-distortion strategy to construct stereochemically complex and structurally diverse compounds from natural products

Huigens, R. W., Morrison, K. C., Hicklin, R. W., Flood, T. A., Richter, M. F., & Hergenrother, P. J. (2013) · Nature Chemistry · doi:10.1038/nchem.1549 · Cited by 323 · see citing works

Natural-product-derived fragments for fragment-based ligand discovery

Over, B., Wetzel, S., Grütter, C., Nakai, Y., Renner, S., Rauh, D., & Waldmann, H. (2012) · Nature Chemistry · doi:10.1038/nchem.1506 · Cited by 301 · see citing works

Synthesis of Natural Product Inspired Compound Collections

Kumar, K., & Waldmann, H. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200803437 · Cited by 301 · see citing works

Scaffold Architecture and Pharmacophoric Properties of Natural Products and Trade Drugs: Application in the Design of Natural Product-Based Combinatorial Libraries

Lee, M., & Schneider, G. (2001) · Journal of Combinatorial Chemistry · doi:10.1021/cc000097l · Cited by 291 · see citing works

FAF-Drugs3: a web server for compound property calculation and chemical library design

Lagorce, D., Spérandio, O., Baell, J. B., Miteva, M. A., & Villoutreix, B. O. (2015) · Nucleic Acids Research · doi:10.1093/nar/gkv353 · Cited by 277 · see citing works

Translating biosynthetic gene clusters into fungal armor and weaponry

Keller, N. P. (2015) · Nature Chemical Biology · doi:10.1038/nchembio.1897 · Cited by 277 · see citing works

Mechanistic Applicability Domains for Nonanimal-Based Prediction of Toxicological End Points: General Principles and Application to Reactive Toxicity

Aptula, A. O., & Roberts, D. W. (2006) · Chemical Research in Toxicology · doi:10.1021/tx0601004 · Cited by 262 · see citing works

Industrial natural product chemistry for drug discovery and development

Bauer, A., & Brönstrup, M. (2013) · Natural Product Reports · doi:10.1039/c3np70058e · Cited by 256 · see citing works

Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds

Ertl, P., Jelfs, S. P., Mühlbacher, J., Schuffenhauer, A., & Selzer, P. M. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm060217p · Cited by 252 · see citing works

Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries

Roche, O., Schneider, P., Zuegge, J., Guba, W., Kansy, M., Alanine, A. I., Bleicher, K., Danel, F., Gutknecht, E.-M., Rogers‐Evans, M., et al. (2001) · Journal of Medicinal Chemistry · doi:10.1021/jm010934d · Cited by 249 · see citing works

Botanical Drugs, Synergy, and Network Pharmacology: Forth and Back to Intelligent Mixtures

Gertsch, J. (2011) · Planta Medica · doi:10.1055/s-0030-1270904 · Cited by 248 · see citing works

New Horizons for Old Drugs and Drug Leads

Cragg, G. M. L., Grothaus, P. G., & Newman, D. J. (2014) · Journal of Natural Products · doi:10.1021/np5000796 · Cited by 247 · see citing works

Biology-Oriented Synthesis: Harnessing the Power of Evolution

van Hattum, H., & Waldmann, H. (2014) · Journal of the American Chemical Society · doi:10.1021/ja505861d · Cited by 246 · see citing works

Bioactivity-Guided Navigation of Chemical Space

Bon, R. S., & Waldmann, H. (2010) · Accounts of Chemical Research · doi:10.1021/ar100014h · Cited by 246 · see citing works

Interactive exploration of chemical space with Scaffold Hunter

Wetzel, S., Klein, K., Renner, S., Rauh, D., Oprea, T. I., Mutzel, P., & Waldmann, H. (2009) · Nature Chemical Biology · doi:10.1038/nchembio.187 · Cited by 227 · see citing works

Strategic Pooling of Compounds for High-Throughput Screening

Hann, M. M., Hudson, B. D., Lewell, X. Q., Lifely, R., Miller, L., & Ramsden, N. G. (1999) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci990423o · Cited by 227 · see citing works

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

Reker, D., Rodrigues, T., Schneider, P., & Schneider, G. (2014) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1320001111 · Cited by 226 · see citing works

Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors

Coan, K. E. D., & Shoichet, B. K. (2008) · Journal of the American Chemical Society · doi:10.1021/ja802977h · Cited by 222 · see citing works

Scaffold diversity of natural products: inspiration for combinatorial library design

Grabowski, K., Baringhaus, K. H., & Schneider, G. (2008) · Natural Product Reports · doi:10.1039/b715668p · Cited by 220 · see citing works

Natural products as starting points for the synthesis of complex and diverse compounds

Morrison, K. C., & Hergenrother, P. J. (2013) · Natural Product Reports · doi:10.1039/c3np70063a · Cited by 219 · see citing works

ChemGPS-NP: Tuned for Navigation in Biologically Relevant Chemical Space

Larsson, J., Gottfries, J., Mureşan, S., & Backlund, A. (2007) · Journal of Natural Products · doi:10.1021/np070002y · Cited by 209 · see citing works

Reinvigorating natural product combinatorial biosynthesis with synthetic biology

Kim, E., Moore, B. S., & Yoon, Y. J. (2015) · Nature Chemical Biology · doi:10.1038/nchembio.1893 · Cited by 207 · see citing works

The Tunable Functionality of α,β‐Unsaturated Carbonyl Compounds Enables Their Differential Application in Biological Systems

Amslinger, S. (2010) · ChemMedChem · doi:10.1002/cmdc.200900499 · Cited by 204 · see citing works

Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors

Filimonov, D. A., Poroikov, V., Borodina, Y. V., & Gloriozova, T. A. (1999) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci980335o · Cited by 198 · see citing works

Developing a Drug-like Natural Product Library

Quinn, R. J., Carroll, A. R., Pham, N. B., et al. (2008) · Journal of Natural Products · doi:10.1021/np070526y · Cited by 194 · see citing works

(−)‐Englerin A is a Potent and Selective Activator of TRPC4 and TRPC5 Calcium Channels

Akbulut, Y., Gaunt, H. J., Muraki, K., et al. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201411511 · Cited by 190 · see citing works

New natural products as new leads for antibacterial drug discovery

Brown, D. G., Lister, T., & May‐Dracka, T. L. (2013) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2013.12.059 · Cited by 187 · see citing works

Multi-Targeted Natural Products Evaluation Based on Biological Activity Prediction with PASS

Lagunin, A., Filimonov, D., & Poroikov, V. (2010) · Current Pharmaceutical Design · doi:10.2174/138161210791164063 · Cited by 179 · see citing works

Multitarget approach for natural products in inflammation

Jude, S., & Gopi, S. (2021) · Elsevier eBooks · doi:10.1016/b978-0-12-819218-4.00004-3 · Cited by 176 · see citing works

Virtual screening for the discovery of bioactive natural products

Rollinger, J. M., Stuppner, H., & Langer, T. (2007) · Birkhäuser Basel eBooks · doi:10.1007/978-3-7643-8117-2_6 · Cited by 168 · see citing works

Promiscuity and Selectivity in Covalent Enzyme Inhibition: A Systematic Study of Electrophilic Fragments

Jöst, C., Nitsche, C., Scholz, T., Roux, L., & Klein, C. D. P. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm5006918 · Cited by 167 · see citing works

Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

Reutlinger, M., Koch, C. P., Reker, D., et al. (2013) · Molecular Informatics · doi:10.1002/minf.201200141 · Cited by 166 · see citing works

An NMR Spectroscopic Method to Identify and Classify Thiol‐Trapping Agents: Revival of Michael Acceptors for Drug Discovery?

Avonto, C., Taglialatela‐Scafati, O., Pollastro, F., Minassi, A., Marzo, V. D., PETROCELLIS, L. D., & Appendino, G. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201005959 · Cited by 158 · see citing works

In silicoTarget Fishing for Rationalized Ligand Discovery Exemplified on Constituents ofRuta graveolens

Rollinger, J. M., Schuster, D., Danzl, B., Schwaiger, S., Markt, P., Schmidtke, M., Gertsch, J., Raduner, S., Wolber, G., Langer, T., et al. (2008) · Planta Medica · doi:10.1055/s-0028-1088397 · Cited by 141 · see citing works

Bioactivity-guided mapping and navigation of chemical space

Renner, S., van Otterlo, W. A. L., Domínguez, M., Möcklinghoff, S., Hofmann, B., Wetzel, S., Schuffenhauer, A., Ertl, P., Oprea, T. I., Steinhilber, D., et al. (2009) · Nature Chemical Biology · doi:10.1038/nchembio.188 · Cited by 141 · see citing works

Revealing the macromolecular targets of complex natural products

Reker, D., Perna, A. M., Rodrigues, T., Schneider, P., Reutlinger, M., Mönch, B., Koeberle, A., Lamers, C., Gabler, M., Steinmetz, H., et al. (2014) · Nature Chemistry · doi:10.1038/nchem.2095 · Cited by 135 · see citing works

A strategy for the diversity-oriented synthesis of macrocyclic scaffolds using multidimensional coupling

Beckmann, H. S. G., Nie, F., Hagerman, C. E., Johansson, H., Tan, Y. S., Wilcke, D., & Spring, D. R. (2013) · Nature Chemistry · doi:10.1038/nchem.1729 · Cited by 135 · see citing works

Honokiol: A non-adipogenic PPARγ agonist from nature

Atanasov, A., Wang, J. N., Gu, S.-P., Bu, J., Kramer, M. P., Baumgartner, L., Fakhrudin, N., Ladurner, A., Malainer, C., Vuorinen, A., et al. (2013) · Biochimica et Biophysica Acta · doi:10.1016/j.bbagen.2013.06.021 · Cited by 130 · see citing works

Natural Products in Drug Discovery: Present Status and Perspectives

Molinari, G. (2009) · Advances in experimental medicine and biology · doi:10.1007/978-1-4419-1132-2_2 · Cited by 129 · see citing works

Catalytic Enantioselective Synthesis of Functionalized Tropanes Reveals Novel Inhibitors of Hedgehog Signaling

Narayan, R., Bauer, J. O., Strohmann, C., et al. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201307392 · Cited by 126 · see citing works

Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it

Kell, D. B. (2013) · FEBS Journal · doi:10.1111/febs.12268 · Cited by 120 · see citing works

Drug discovery in the next decade: innovation needed ASAP

Bennani, Y. L. (2011) · Drug Discovery Today · doi:10.1016/j.drudis.2011.06.004 · Cited by 119 · see citing works

Binding of Quinolizidine Alkaloids to Nicotinic and Muscarinic Acetylcholine Receptors

Schmeller, T., Sauerwein, M., Sporer, F., et al. (1994) · Journal of Natural Products · doi:10.1021/np50111a026 · Cited by 115 · see citing works

Natural product-likeness score revisited: an open-source, open-data implementation

Jayaseelan, K. V., Moreno, P. A., Truszkowski, A., et al. (2012) · BMC Bioinformatics · doi:10.1186/1471-2105-13-106 · Cited by 102 · see citing works

Drug–target interaction prediction via chemogenomic space: learning-based methods

Mousavian, Z., & Masoudi‐Nejad, A. (2014) · Expert Opinion on Drug Metabolism & Toxicology · doi:10.1517/17425255.2014.950222 · Cited by 101 · see citing works

Crowdsourcing Natural Products Discovery to Access Uncharted Dimensions of Fungal Metabolite Diversity

Du, L., Robles, A. J., King, J. B., Powell, D. R., Miller, A. N., Mooberry, S. L., & Cichewicz, R. H. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201306549 · Cited by 101 · see citing works

Probing chemical space with alkaloid-inspired libraries

McLeod, M. C., Singh, G., Plampin, J. N., et al. (2014) · Nature Chemistry · doi:10.1038/nchem.1844 · Cited by 96 · see citing works

Rationally Designed Multi-Targeted Agents Against Neurodegenerative Diseases

Geldenhuys, W. J., & der Schyf, C. J. V. (2013) · Current Medicinal Chemistry · doi:10.2174/09298673113209990112 · Cited by 92 · see citing works

Multi‐Objective Molecular De Novo Design by Adaptive Fragment Prioritization

Reutlinger, M., Rodrigues, T., Schneider, P., & Schneider, G. (2014) · Angewandte Chemie International Edition · doi:10.1002/anie.201310864 · Cited by 90 · see citing works

An Enantioselective Inverse‐Electron‐Demand Imino Diels–Alder Reaction

Eschenbrenner‐Lux, V., Küchler, P., Ziegler, S., et al. (2014) · Angewandte Chemie International Edition · doi:10.1002/anie.201309022 · Cited by 89 · see citing works

Thermodynamic and Structural Effects of Macrocyclization as a Constraining Method in Protein-Ligand Interactions

DeLorbe, J. E., Clements, J. H., Whiddon, B. B., & Martin, S. (2010) · ACS Medicinal Chemistry Letters · doi:10.1021/ml100142y · Cited by 88 · see citing works

Natural product-like synthetic libraries

Thomas, G. L., & Johannes, C. W. (2011) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2011.05.022 · Cited by 82 · see citing works

Inflation of correlation in the pursuit of drug-likeness

Kenny, P. W., & Montanari, C. A. (2013) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-012-9631-5 · Cited by 80 · see citing works

Discovery of Neuritogenic Compound Classes Inspired by Natural Products

Dakas, P., Parga, J. A., Höing, S., et al. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201302045 · Cited by 77 · see citing works

Computer-Aided Discovery, Validation, and Mechanistic Characterization of Novel Neolignan Activators of Peroxisome Proliferator-Activated Receptor γ

Fakhrudin, N., Ladurner, A., Atanasov, A. G., et al. (2010) · Molecular Pharmacology · doi:10.1124/mol.109.062141 · Cited by 75 · see citing works

Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

Barelier, S., Eidam, O., Fish, I., et al. (2014) · ACS Chemical Biology · doi:10.1021/cb5001636 · Cited by 75 · see citing works

Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery

Liu, X., Zhu, F., H., X., Shi, Z., Yang, S., Wei, Y., & Chen, Y. (2013) · Current Medicinal Chemistry · doi:10.2174/0929867311320130005 · Cited by 74 · see citing works

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

Reutlinger, M., & Schneider, G. (2012) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2011.12.006 · Cited by 72 · see citing works

Discovery of Inhibitors of the Wnt and Hedgehog Signaling Pathways through the Catalytic Enantioselective Synthesis of an Iridoid‐Inspired Compound Collection

Takayama, H., Jia, Z., Kremer, L., Bauer, J. O., Carsten Strohmann, B., Ziegler, S., Antonchick, A. P., & Waldmann, H. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201306948 · Cited by 72 · see citing works

A Natural Product Inspired Tetrahydropyran Collection Yields Mitosis Modulators that Synergistically Target CSE1L and Tubulin

Voigt, T., Gerding‐Reimers, C., Tran, T. T. N., Bergmann, S., Lachance, H., Schölermann, B., Brockmeyer, A., Janning, P., Ziegler, S., & Waldmann, H. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201205728 · Cited by 72 · see citing works

Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines

Duan, D., Doak, A. K., Nedyalkova, L., & Shoichet, B. K. (2015) · ACS Chemical Biology · doi:10.1021/cb5009487 · Cited by 71 · see citing works

Chemical biology—identification of small molecule modulators of cellular activity by natural product inspired synthesis

Hübel, K., Leßmann, T., & Waldmann, H. (2008) · Chemical Society Reviews · doi:10.1039/b704729k · Cited by 70 · see citing works

Combining On‐Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

Reutlinger, M., Rodrigues, T., Schneider, P., & Schneider, G. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201307786 · Cited by 69 · see citing works

Efficient discovery of bioactive scaffolds by activity-directed synthesis

Karageorgis, G., Warriner, S. L., & Nelson, A. S. (2014) · Nature Chemistry · doi:10.1038/nchem.2034 · Cited by 67 · see citing works

Revealing the Macromolecular Targets of Fragment‐Like Natural Products

Rodrigues, T., Reker, D., Kunze, J., Schneider, P., & Schneider, G. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201504241 · Cited by 66 · see citing works

Discovery of Depsides and Depsidones from Lichen as Potent Inhibitors of Microsomal Prostaglandin E2 Synthase‐1 Using Pharmacophore Models

Bauer, J., Waltenberger, B., Noha, S. M., et al. (2012) · ChemMedChem · doi:10.1002/cmdc.201200345 · Cited by 65 · see citing works

Identification of Pim Kinases as Novel Targets for PJ34 with Confounding Effects in PARP Biology

Antolín, A. A., Jalencas, X., Yélamos, J., & Mestres, J. (2012) · ACS Chemical Biology · doi:10.1021/cb300317y · Cited by 64 · see citing works

Biology‐Oriented Synthesis of a Withanolide‐Inspired Compound Collection Reveals Novel Modulators of Hedgehog Signaling

Švenda, J., Sheremet, M., Kremer, L., Maier, L., Bauer, J. O., Carsten Strohmann, B., Ziegler, S., Kumar, K., & Waldmann, H. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201500112 · Cited by 62 · see citing works

Nanomolar Inhibitors of the Transcription Factor STAT5b with High Selectivity over STAT5a

Elumalai, N., Berg, A., Natarajan, K., Scharow, A., & Berg, T. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201410672 · Cited by 61 · see citing works

Diversity-oriented synthesis of Lycopodium alkaloids inspired by the hidden functional group pairing pattern

Zhang, J., Wu, J., Hong, B., et al. (2014) · Nature Communications · doi:10.1038/ncomms5614 · Cited by 60 · see citing works

Ask the Experts: Past, Present and Future of the Rule of Five

Baell, J. B., Congreve, M., Leeson, P. D., et al. (2013) · Future Medicinal Chemistry · doi:10.4155/fmc.13.61 · Cited by 58 · see citing works

Identification of Bioactive Natural Products by Pharmacophore-Based Virtual Screening

Schuster, D., & Wolber, G. (2010) · Current Pharmaceutical Design · doi:10.2174/138161210791164072 · Cited by 57 · see citing works

Stabilization of Protein–Protein Interactions in chemical biology and drug discovery

Bier, D., Thiel, P., Briels, J. M., & Ottmann, C. (2015) · Progress in Biophysics and Molecular Biology · doi:10.1016/j.pbiomolbio.2015.05.002 · Cited by 53 · see citing works

Chemogenomic Approaches to Infer Drug–Target Interaction Networks

Yamanishi, Y. (2012) · Methods in molecular biology · doi:10.1007/978-1-62703-107-3_9 · Cited by 47 · see citing works

Accessing target information by virtual parallel screening—The impact on natural product research

Rollinger, J. M. (2008) · Phytochemistry Letters · doi:10.1016/j.phytol.2008.12.002 · Cited by 45 · see citing works

Machine Learning Estimates of Natural Product Conformational Energies

Rupp, M., Bauer, M. R., Wilcken, R., Lange, A., Reutlinger, M., Boeckler, F. M., & Schneider, G. (2014) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1003400 · Cited by 44 · see citing works

Deoxynybomycins inhibit mutant DNA gyrase and rescue mice infected with fluoroquinolone-resistant bacteria

Parkinson, E. I., Bair, J. S., Nakamura, B. A., Lee, H. Y., Kuttab, H. I., Southgate, E. H., Lezmi, S., Lau, G. W., & Hergenrother, P. J. (2015) · Nature Communications · doi:10.1038/ncomms7947 · Cited by 43 · see citing works

Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors

Schuster, D., Spetea, M., Music, M., Rief, S., Fink, M., Kirchmair, J., Schütz, J., Wolber, G., Langer, T., Stuppner, H., et al. (2010) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2010.05.071 · Cited by 43 · see citing works

Reverse Pharmacognosy: Identifying Biological Properties for Plants by Means of their Molecule Constituents: Application to Meranzin

Do, Q., Lamy, C., Renimel, I., et al. (2007) · Planta Medica · doi:10.1055/s-2007-990216 · Cited by 39 · see citing works

Biology‐Oriented Synthesis of a Tetrahydroisoquinoline‐Based Compound Collection Targeting Microtubule Polymerization

Zimmermann, T. J., Roy, S., Martinez, N. E., Ziegler, S., Hedberg, C., & Waldmann, H. (2013) · ChemBioChem · doi:10.1002/cbic.201200711 · Cited by 39 · see citing works

A Natural‐Product Switch for a Dynamic Protein Interface

Scheepstra, M., Nieto, L., Hirsch, A. K. H., Fuchs, S., Leysen, S., Lam, C. V., Panhuis, L. I. H., van Boeckel, C. A. A., Wienk, H., Boelens, R., et al. (2014) · Angewandte Chemie International Edition · doi:10.1002/anie.201403773 · Cited by 38 · see citing works

Spotting and designing promiscuous ligands for drug discovery

Schneider, P., Röthlisberger, M., Reker, D., & Schneider, G. (2015) · Chemical Communications · doi:10.1039/c5cc07506h · Cited by 37 · see citing works

Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents.

Reker, D., Seet, M., Pillong, M., Koch, C. P., Schneider, P., Witschel, M., Rottmann, M., Freymond, C., Brun, R., Schweizer, B., et al. (2014) · Angewandte Chemie · doi:10.1002/anie.201311162 · Cited by 36 · see citing works

Pharmacophore Model Refinement for 11β‐Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations

Vuorinen, A., Nashev, L. G., Odermatt, A., et al. (2013) · Molecular Informatics · doi:10.1002/minf.201300063 · Cited by 34 · see citing works

Anti-cancer Drug Development: Computational Strategies to Identify and Target Proteins Involved in Cancer Metabolism

Mak, L., Liggi, S., Tan, L., et al. (2012) · Current Pharmaceutical Design · doi:10.2174/138161213804581855 · Cited by 30 · see citing works

Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth

Schmid, F., Jessen, H. J., Burch, P., & Gademann, K. (2012) · MedChemComm · doi:10.1039/c2md20181j · Cited by 26 · see citing works

Tramadol--a true natural product?

Kusari, S., Tatsimo, S. J. N., Zühlke, S., Talontsi, F. M., Kouam, S., & Spiteller, M. (2014) · Angewandte Chemie · doi:10.1002/anie.201406639 · Cited by 26 · see citing works

‘Fuzziness’ in pharmacophore-based virtual screening and de novo design

Klenner, A., Hartenfeller, M., Schneider, P., et al. (2010) · Drug Discovery Today Technologies · doi:10.1016/j.ddtec.2010.10.004 · Cited by 25 · see citing works

Chemography of Natural Product Space

Miyao, T., Reker, D., Schneider, P., Funatsu, K., & Schneider, G. (2015) · Planta Medica · doi:10.1055/s-0034-1396322 · Cited by 25 · see citing works

How “drug-like” are naturally occurring anti-cancer compounds?

Ntie‐Kang, F., Lifongo, L. L., Judson, P. N., et al. (2014) · Journal of Molecular Modeling · doi:10.1007/s00894-014-2069-z · Cited by 22 · see citing works

Chemogenomic Strategies to Expand the Bioactive Chemical Space

Jacoby, E., & Mozzarelli, A. (2009) · Current Medicinal Chemistry · doi:10.2174/092986709789712862 · Cited by 21 · see citing works

Hydrastine Pharmacokinetics and Metabolism after a Single Oral Dose of Goldenseal (Hydrastis canadensis) to Humans

Gupta, P. K., Barone, G. W., Gurley, B. J., et al. (2015) · Drug Metabolism and Disposition · doi:10.1124/dmd.114.059410 · Cited by 17 · see citing works

Polymer supported synthesis of a natural product-inspired oxepane library

Basu, S., & Waldmann, H. (2014) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2014.05.039 · Cited by 17 · see citing works

Structural enrichment of HTS compounds from available commercial libraries

Petrova, T., Chuprina, A., Parkesh, R., & Pushechnikov, A. O. (2012) · MedChemComm · doi:10.1039/c2md00302c · Cited by 16 · see citing works

Medicinal chemistry matters – a call for discipline in our discipline

Johnstone, C. (2012) · Drug Discovery Today · doi:10.1016/j.drudis.2012.01.010 · Cited by 16 · see citing works

ChemInform Abstract: RECAP — Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry.

Lewell, X. Q., Judd, D. B., WATSON, S. P., et al. (1998) · ChemInform · doi:10.1002/chin.199836303 · Cited by 15 · see citing works

Combichem all over again

Lowe, D. (2014) · Nature Chemistry · doi:10.1038/nchem.2074 · Cited by 14 · see citing works

Specificity in the Interaction of Natural Products with their Target Proteins- A Biochemical and Structural Insight

Venkatraman, P. (2010) · Mini-Reviews in Medicinal Chemistry · doi:10.2174/138955710791384090 · Cited by 11 · see citing works

Molecular Targets of Natural Drug Substances: Idiosyncrasies and Preferences

Imming, P. (2010) · Planta Medica · doi:10.1055/s-0030-1250236 · Cited by 6 · see citing works

Coping with Polypharmacology by Computational Medicinal Chemistry

Schneider, G., Reker, D., Rodrigues, T., et al. (2014) · CHIMIA International Journal for Chemistry · doi:10.2533/chimia.2014.648 · Cited by 6 · see citing works

Mimicking/Extracting Structure and Functions of Natural Products: Synthetic Approaches that Address Unexplored Needs in Chemical Biology

Hirai, G. (2014) · The Chemical Record · doi:10.1002/tcr.201402074 · Cited by 5 · see citing works

Untitled work

(1999) · doi:10.1002/(sici)1521-3773(19990301)38:5

Generative molecular design in low data regimes

Moret, M., Friedrich, L., Grisoni, F., Merk, D., & Schneider, G. (2020) · Nature Machine Intelligence · doi:10.1038/s42256-020-0160-y · Cited by 219 · see citing works

Modeling the expansion of virtual screening libraries

Lyu, J., Irwin, J. J., & Shoichet, B. K. (2023) · Nature Chemical Biology · doi:10.1038/s41589-022-01234-w · Cited by 193 · see citing works

Reactive-cysteine profiling for drug discovery

Maurais, A. J., & Weerapana, E. (2019) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2019.02.010 · Cited by 167 · see citing works

Extending the small-molecule similarity principle to all levels of biology with the Chemical Checker

Duran-Frigola, M., Pauls, E., Guitart-Pla, O., Bertoni, M., Alcalde, V., Amat, D., Juan-Blanco, T., & Aloy, P. (2020) · Nature Biotechnology · doi:10.1038/s41587-020-0502-7 · Cited by 126 · see citing works

Targeting Msx2 as a brake in the fusion fate of osteoclasts and an anabolic therapy in pre-clinical models of osteoporosis

Ma, Q., Wang, S., Xue, H., Ni, L., Yuan, P., Shen, Y., Zheng, B., Wang, Q., Zhang, J., Wang, H., et al. (2025) · Nature Communications · doi:10.1038/s41467-025-61938-0 · Cited by 15 · see citing works

Effects of Mangiferin on LPS-Induced Inflammation and SARS-CoV-2 Viral Adsorption in Human Lung Cells

Spampinato, M., Carota, G., Sferrazzo, G., Fuochi, V., Distefano, A., Ronsisvalle, S., Sipala, F., Giuffrida, R., Furneri, P. M., Di Rosa, M., et al. (2022) · Pharmaceutics · doi:10.3390/pharmaceutics14122845 · Cited by 14 · see citing works

Chemical Evolution of Natural Product Structure

Grigalunas, M., Brakmann, S., & Waldmann, H. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.1c11270 · Cited by 218 · see citing works

Front‐Loading Natural‐Product‐Screening Libraries for log P: Background, Development, and Implementation

Camp, D., Campitelli, M. R., Carroll, A. R., et al. (2013) · Chemistry & Biodiversity · doi:10.1002/cbdv.201200302 · Cited by 24 · see citing works

Fragment-based screening with natural products for novel anti-parasitic disease drug discovery

Liu, M., & Quinn, R. J. (2019) · Expert Opinion on Drug Discovery · doi:10.1080/17460441.2019.1653849 · Cited by 29 · see citing works

Synthesis and Demonstration of the Biological Relevance of sp3‐rich Scaffolds Distantly Related to Natural Product Frameworks

Foley, D. J., Craven, P. G. E., Collins, P. M., Doveston, R. G., Aimon, A., Talon, R., Churcher, I., von Delft, F., Marsden, S. P., & Nelson, A. S. (2017) · Chemistry - A European Journal · doi:10.1002/chem.201704169 · Cited by 60 · see citing works

Cheminformatic analysis of natural product-based drugs and chemical probes

Stone, S., Newman, D. J., Colletti, S. L., et al. (2021) · Natural Product Reports · doi:10.1039/d1np00039j · Cited by 68 · see citing works