Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds

Induction of pluripotent stem cells from mouse embryonic and adult fibroblast cultures by defined factors

Takahashi, K., & Yamanaka, S. (2006) · Cell · doi:10.1016/j.cell.2006.07.024 · Cited by 26,673

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (1997) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(96)00423-1 · Cited by 11,484

Extended-Connectivity Fingerprints

Rogers, D. O. W., & Hahn, M. (2010) · Journal of Chemical Information and Modeling · doi:10.1021/ci100050t · Cited by 7,925

The new frontier of genome engineering with CRISPR-Cas9

Doudna, J. A., & Charpentier, E. (2014) · Science · doi:10.1126/science.1258096 · Cited by 7,062

Network pharmacology: the next paradigm in drug discovery

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

Monitoring Drug Target Engagement in Cells and Tissues Using the Cellular Thermal Shift Assay

Molina, D. M., Jafari, R., Ignatushchenko, M., Seki, T., Larsson, E. A., Dan, C., Sreekumar, L., Cao, Y., & Nordlund, P. (2013) · Science · doi:10.1126/science.1233606 · Cited by 2,261

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

Wolber, G., & Langer, T. (2004) · Journal of Chemical Information and Modeling · doi:10.1021/ci049885e · Cited by 1,989

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 1,520

Lessons learned from the fate of AstraZeneca's drug pipeline: a five-dimensional framework

Cook, D., Brown, D., Alexander, R., March, R., Morgan, P., Satterthwaite, G., & Pangalos, M. N. (2014) · Nature Reviews Drug Discovery · doi:10.1038/nrd4309 · Cited by 1,344

Concepts and applications of molecular similarity

Johnson, M. A., & Maggiora, G. M. (1990) · Wiley eBooks · Cited by 1,301

DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B 12 N 12 nanocluster

Balali, E., Sandi, S., Sheikhi, M., Shаhаb, S., & Kaviani, S. (2022) · Main Group Chemistry · doi:10.3233/mgc-210120 · Cited by 15

Rasagiline derivatives combined with histamine H3 receptor properties

Lutsenko, K., Hagenow, S., Affini, A., Reiner‐Link, D., & Stark, H. (2019) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2019.08.016 · Cited by 15

Discovery of talmapimod analogues as polypharmacological anti-inflammatory agents

Liu, W., Hou, C., Li, J., Ma, X., Zhang, Y., Hu, M., & Huang, Y. (2019) · Journal of Enzyme Inhibition and Medicinal Chemistry · doi:10.1080/14756366.2019.1693703 · Cited by 15

Design, synthesis and biological evaluation of novel dithiocarbamate-substituted diphenylaminopyrimidine derivatives as BTK inhibitors

Zhai, Z., Li, R., Bai, X., Ning, X., Lin, Z., Zhao, X., Jin, Y., & Yin, Y. (2019) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2019.07.043 · Cited by 15

Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome

Miljković, F. N., & Bajorath, J. (2019) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-019-00266-0 · Cited by 14

Design, synthesis, and biological evaluation of novel pyrido-dipyrimidines as dual topoisomerase II/FLT3 inhibitors in leukemia cells

Abdelgawad, M. A., Mohamed, F. E. A., Lamie, P. F., Bukhari, S. N. A., Al-Sanea, M. M., Musa, A., Elmowafy, M., Nayl, A. A., Farag, A. K., Ali, S. M., et al. (2022) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2022.105752 · Cited by 15

PDT-sensitized ROS-responsive dextran nanosystem for maximizing antitumor potency of multi-target drugs

Shi, Q., Tong, Y., Zheng, Y., Liu, Y., & Yin, T. (2022) · International Journal of Pharmaceutics · doi:10.1016/j.ijpharm.2022.122567 · Cited by 14

Dual inhibition of butyrylcholinesterase and p38α mitogen-activated protein kinase: A new approach for the treatment of Alzheimer's disease

Benetik, S. F., Knez, D., Obreza, A., Košak, U., & Gobec, S. (2024) · Pharmacology & Therapeutics · doi:10.1016/j.pharmthera.2024.108748 · Cited by 14

Genie in a bottle: controlled release helps tame natural polypharmacology?

Long, M. J. C., Liu, X., & Aye, Y. (2019) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2019.02.014 · Cited by 14

A Dual PI3K/HDAC Inhibitor Downregulates Oncogenic Pathways in Hematologic Tumors In Vitro and In Vivo

Yan, Z., Zhang, K., Ji, M., Xu, H., & Chen, X. (2021) · Frontiers in Pharmacology · doi:10.3389/fphar.2021.741697 · Cited by 14

Design, synthesis, and anticancer activity of novel 4,6-dimorpholinyl-1,3,5-triazine compounds

Li, J., Li, L., Liu, Y., Zhang, J., Shi, C., Zhou, S., & Qiu, H. (2023) · Heterocyclic Communications · doi:10.1515/hc-2022-0152 · Cited by 14

Computer-Aided Fragment Growing Strategies to Design Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase

Hefke, L., Hiesinger, K., Zhu, W., Kramer, J. S., & Proschak, E. (2020) · ACS Medicinal Chemistry Letters · doi:10.1021/acsmedchemlett.0c00102 · Cited by 14

The right tools for the job: the central role for next generation chemical probes and chemistry-based target deconvolution methods in phenotypic drug discovery

Jörg, M., & Madden, K. S. (2021) · RSC Medicinal Chemistry · doi:10.1039/d1md00022e · Cited by 14

In silico designing of multiepitope-based-peptide (MBP) vaccine against MAPK protein express for Alzheimer's disease in Zebrafish

Arfat, Y., Zafar, I., Sehgal, S. A., Ayaz, M., Sajid, M., Khan, J. M., Ahsan, M., Rather, M. A., Khan, A. A., Alshehri, J. M., et al. (2023) · Heliyon · doi:10.1016/j.heliyon.2023.e22204 · Cited by 13

Design of Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase

Hiesinger, K., Schott, A., Kramer, J. S., Blöcher, R., Witt, F., Wittmann, S. K., Steinhilber, D., Pogoryelov, D., Gerstmeier, J., Werz, O., et al. (2019) · ACS Medicinal Chemistry Letters · doi:10.1021/acsmedchemlett.9b00330 · Cited by 13

Novel multifunctional and multitarget homo- (Fe 2 ) and heterobimetallic [(Fe,M) with M = Re or Mn] sulfonyl hydrazones

Huentupil, Y., Chung, P., Novoa, N., Arancibia, R., Roussel, P., Oyarzo, J., Klahn, A. H., Silva, C. P., Calvis, C., Messeguer, R., et al. (2020) · Dalton Transactions · doi:10.1039/d0dt01756f · Cited by 13

Shifting the paradigm in treating multi-factorial diseases: polypharmacological co-inhibitors of HDAC6

Chan, A. M., & Fletcher, S. (2020) · RSC Medicinal Chemistry · doi:10.1039/d0md00286k · Cited by 13

A novel strategy for designing the magic shotguns for distantly related target pairs

Luo, Y., Wang, P., Mou, M., Zheng, H., Hong, J., Tao, L., & Zhu, F. (2023) · Briefings in Bioinformatics · doi:10.1093/bib/bbac621 · Cited by 13

Novel Hydrogen Sulfide Hybrid Derivatives of Keap1-Nrf2 Protein–Protein Interaction Inhibitor Alleviate Inflammation and Oxidative Stress in Acute Experimental Colitis

Zhang, X., Cui, K., Wang, X., Tong, Y., Liu, C., Zhu, Y., You, Q., Jiang, Z., & Guo, X. (2023) · Antioxidants · doi:10.3390/antiox12051062 · Cited by 13

Design and Synthesis of Novel Uracil-Linked Schiff Bases As Dual Histone Deacetylase Type II/topoisomerase Type I Inhibitors With Apoptotic Potential

El-Kalyoubi, S. A., Elbaramawi, S. S., Eissa, A. G., Ageeli, E. A., Hobani, Y. H., El-Sharkawy, A. A., Mohamed, H. T., Al-Karmalawy, A. A., & Abulkhair, H. S. (2023) · Future Medicinal Chemistry · doi:10.4155/fmc-2023-0112 · Cited by 13

Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks

Kanev, G. K., Zhang, Y., Kooistra, A. J., Bender, A., Leurs, R., Bailey, D. S., Würdinger, T., de Graaf, C., de Esch, I. J. P., & Westerman, B. A. (2023) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1011301 · Cited by 13

The in Vitro Antiplasmodial and Antiproliferative Activity of New Ferrocene‐Based α‐Aminocresols Targeting Hemozoin Inhibition and DNA Interaction

Mbaba, M., Dingle, L. M. K., Swart, T., Cash, D., Laming, D., de la Mare, J., Taylor, D., Hoppe, H. C., Biot, C., Edkins, A. L., et al. (2020) · ChemBioChem · doi:10.1002/cbic.202000132 · Cited by 13

Controlling the selectivity of aminergic GPCR ligands from the extracellular vestibule

Egyed, A., Kelemen, Á. A., Vass, M., Visegrády, A., Thee, S. A., Wang, Z., de Graaf, C., Brea, J. M., Loza, M. I., Leurs, R., et al. (2021) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2021.104832 · Cited by 13

Structure-activity relationship studies and pharmacological evaluation of 4-phenylthiazoles as dual soluble epoxide hydrolase/fatty acid amide hydrolase inhibitors

Yuan, C., Tsang, A., Berumen, M., Rodríguez, A., Yun, F., Mesic, A., Olivares, A., Dubon, L., Nguyen, A., Pavana, L., et al. (2025) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2025.118112 · Cited by 12

Topoisomerase II-targeting anticancer clinical candidates and drugs: A critical analysis, unravelling molecular medicinal insights and promising research roadmap

Acharya, A., Roy, N., Newaskar, V., Rai, A., Ghosh, A., Nagpure, M., Giri, S. K., Sahni, G., & Guchhait, S. K. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.117611 · Cited by 12

A multitargeted probe-based strategy to identify signaling vulnerabilities in cancers

Rao, S., Du, G., Hafner, M. A., Subramanian, K., Sorger, P. K., & Gray, N. S. (2019) · Journal of Biological Chemistry · doi:10.1074/jbc.ra118.006805 · Cited by 12

Hybrid molecules of scutellarein and tertramethylpyrazine’s active metabolites for ischemic stroke

Dong, Y., Zhang, X., Liu, M., Yang, Y., Guo, T., Mao, Y., Zhang, J., Fu, X., Zhao, Y., Chen, J., et al. (2019) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2019.08.012 · Cited by 12

Hybrids of 4-hydroxy derivatives of goniothalamin and piplartine bearing a diester or a 1,2,3-triazole linker as antiproliferative agents

Grigolo, T. A., Braga, C. B., Ornelas, C., Russowsky, D., Ferreira‐Silva, G. Á., Ionta, M., & Pilli, R. A. (2021) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2021.105292 · Cited by 12

Design and Synthesis of Hsp90 Inhibitors with B‐Raf and PDHK1 Multi‐Target Activity

Pinzi, L., Foschi, F., Christodoulou, M. S., Passarella, D., & Rastelli, G. (2021) · ChemistryOpen · doi:10.1002/open.202100131 · Cited by 12

4-Amino-1,8-naphthalimide–ferrocene conjugates as potential multi-targeted anticancer and fluorescent cellular imaging agents

Johnson, A. D., Buhagiar, J. A., & Magri, D. C. (2021) · RSC Medicinal Chemistry · doi:10.1039/d1md00246e · Cited by 12

Design, Synthesis and Assay of Novel Methylxanthine–Alkynylmethylamine Derivatives as Acetylcholinesterase Inhibitors

Reshetnikov, D. V., Ivanov, I. D., Baev, D. S., Rybalova, T. V., Mozhaitsev, E. S., Patrushev, S. S., Андреевич, В. В., Tolstikova, T. G., & Shults, E. E. (2022) · Molecules · doi:10.3390/molecules27248787 · Cited by 12

Revolutionizing Pharmaceutical Industry: The Radical Impact of Artificial Intelligence and Machine Learning

Chhina, A., Trehan, K., Saini, M., Thakur, S., Kaur, M., Shahtaghi, N. R., Shivgotra, R., Soni, B., Modi, A., Bakrey, H., et al. (2023) · Current Pharmaceutical Design · doi:10.2174/1381612829666230807161421 · Cited by 12

Exploring the modulatory influence on the antimalarial activity of amodiaquine using scaffold hybridisation with ferrocene integration

Mbaba, M., Golding, T. M., Omondi, R. O., Mohunlal, R., Egan, T. J., Reader, J., Birkholtz, L., & Smith, G. S. (2024) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2024.116429 · Cited by 12

Impact of N-Alkylamino Substituents on Serotonin Receptor (5-HTR) Affinity and Phosphodiesterase 10A (PDE10A) Inhibition of Isoindole-1,3-dione Derivatives

Czopek, A., Partyka, A., Bucki, A., Pawłowski, M., Kołaczkowski, M., Siwek, A., Głuch‐Lutwin, M., Koczurkiewicz, P., Pękala, E., Jaromin, A., et al. (2020) · Molecules · doi:10.3390/molecules25173868 · Cited by 12

Development and in vitro Profiling of Dual FXR/LTA4H Modulators

Schierle, S., Brunst, S., Helmstädter, M., Ebert, R., Kramer, J. S., Steinhilber, D., Proschak, E., & Merk, D. (2021) · ChemMedChem · doi:10.1002/cmdc.202100118 · Cited by 12

Histamine H3 receptor antagonists with peptidomimetic (keto)piperazine structures to inhibit Aβ oligomerisation

Falkenstein, M., Reiner‐Link, D., Živković, A., Gering, I., Willbold, D., & Stark, H. (2021) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2021.116462 · Cited by 12

Computer-aided pattern scoring – A multitarget dataset-driven workflow to predict ligands of orphan targets

Stefan, K., Namasivayam, V., & Stefan, S. M. (2024) · Scientific Data · doi:10.1038/s41597-024-03343-8 · Cited by 12

The Design and Optimization of Monomeric Multitarget Peptides for the Treatment of Multifactorial Diseases

Chen, T., Sun, T., Bian, Y., Pei, Y., Feng, F., Chi, H., Li, Y., Tang, X., Sang, S., Du, C., et al. (2022) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.1c01456 · Cited by 11

Synergistic Pd(OAc)2/CuI-catalyzed alkynylation of β-lactam derivative via Sonogashira coupling

Upadhyay, R., & Patel, A. B. (2024) · Tetrahedron · doi:10.1016/j.tet.2024.134290 · Cited by 11

Lipidomics-driven drug discovery and delivery strategies in glioblastoma

Weng, X., Gonzalez, M., Angelia, J., Piroozmand, S., Jamehdor, S., Behrooz, A. B., Latifi‐Navid, H., Ahmadi, M., & Pecic, S. (2024) · Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease · doi:10.1016/j.bbadis.2024.167637 · Cited by 11

Discovery of WDR5–MLL1 and HDAC Dual-Target Inhibitors for the Treatment of Acute Myeloid Leukemia

Long, G., Wang, X., Chen, X., Ma, S., Sun, L., Jiang, Z., You, Q., & Guo, X. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.4c01720 · Cited by 11

Structure-Based Design of PROTACS for the Degradation of Soluble Epoxide Hydrolase

Schönfeld, J., Brunst, S., Ciomirtan, L., Willmer, L., Chromik, M. A., Kumar, A. M., Frömel, T., Liebisch, N., Hackspacher, A., Ehrler, J. H. M., et al. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c00552 · Cited by 11

Combined targeting of fatty acid amide hydrolase and melatonin receptors promotes neuroprotection and stimulates inflammation resolution in rats

Cammarota, M., Ferlenghi, F., Vacondio, F., Vincenzi, F., Varani, K., Bedini, A., Rivara, S., Mor, M., & Boscia, F. (2022) · British Journal of Pharmacology · doi:10.1111/bph.16014 · Cited by 11

Interaction of an anticancer benzopyrane derivative with DNA: Biophysical, biochemical, and molecular modeling studies

Alniss, H. Y., Chen, C., Ramadan, W. S. H., Msallam, Y. A., Srinivasulu, V., El‐Awady, R., Macgregor, R. B., & Al‐Tel, T. H. (2023) · Biochimica et Biophysica Acta (BBA) - General Subjects · doi:10.1016/j.bbagen.2023.130347 · Cited by 11

Data-oriented protein kinase drug discovery

Xerxa, E., & Bajorath, J. (2024) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2024.116413 · Cited by 11

A Medicinal Chemistry Perspective on Protein Tyrosine Phosphatase Nonreceptor Type 2 in Tumor Immunology

Huang, Q., Hu, L., Chen, H., Yang, B., Sun, X., & Wang, M. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.4c01802 · Cited by 11

NMR Structure Elucidation of Naphthoquinones from Quambalaria cyanescens

Procházková, E., Kucherak, O. A., Stodůlková, E., Tošner, Z., Cı́sařová, I., Flieger, M., Kolařík, M., & Baszczyňski, O. (2020) · Journal of Natural Products · doi:10.1021/acs.jnatprod.0c00930 · Cited by 11

NMS-873 Leads to Dysfunctional Glycometabolism in A p97-Independent Manner in HCT116 Colon Cancer Cells

Li, S., Wang, F., Zhang, G., & Chou, T. (2022) · Pharmaceutics · doi:10.3390/pharmaceutics14040764 · Cited by 11

Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis

Feldmann, C., & Bajorath, J. (2022) · Biomolecules · doi:10.3390/biom12040557 · Cited by 11

CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49

Andring, J. T., & Mckenna, R. (2018) · Worldwide Protein Data Bank · doi:10.2210/pdb6e8p/pdb · Cited by 11

De novo generation of dual-target compounds using artificial intelligence

Yasuda, K., Berenger, F., Amaike, K., Ueda, A., Nakagomi, T., Hamasaki, G., Li, C., Otani, N. Y., Kaitoh, K., Tsuda, K., et al. (2024) · iScience · doi:10.1016/j.isci.2024.111526 · Cited by 10

Systematic Assessment of Fragment Identification for Multitarget Drug Design

Brunst, S., Kramer, J. S., Kilu, W., Heering, J., Pollinger, J. C., Hiesinger, K., George, S., Steinhilber, D., Merk, D., & Proschak, E. (2020) · ChemMedChem · doi:10.1002/cmdc.202000858 · Cited by 10

Molecular Docking: Metamorphosis in Drug Discovery

Danao, K. R., Nandurkar, D., Rokde, V. V., Shivhare, R. S., & Mahajan, U. N. (2022) · Biomedical engineering · doi:10.5772/intechopen.105972 · Cited by 10

Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?

Proj, M., Hrast, M., Knez, D., Bozovičar, K., Grabrijan, K., Meden, A., Gobec, S., & Frlan, R. (2022) · ACS Medicinal Chemistry Letters · doi:10.1021/acsmedchemlett.2c00429 · Cited by 10

Discovery of N -sulfonylated aminosalicylic acids as dual MCL-1/BCL-xL inhibitors

Chen, L., Chauhan, J., Yap, J. L., Goodis, C. C., Wilder, P. T., & Fletcher, S. (2022) · RSC Medicinal Chemistry · doi:10.1039/d2md00277a · Cited by 10

Structure-Guided Design of N-Methylpropargylamino-Quinazoline Derivatives as Multipotent Agents for the Treatment of Alzheimer’s Disease

Svobodová, B., Pulkrabkova, L., Panek, D., Misiachna, A., Kolcheva, M., Andrýs, R., Handl, J., Čapek, J., Nyvltová, P., Roušar, T., et al. (2023) · International Journal of Molecular Sciences · doi:10.3390/ijms24119124 · Cited by 10

Generation of dual-target compounds using a transformer chemical language model

Srinivasan, S., & Bajorath, J. (2024) · Cell Reports Physical Science · doi:10.1016/j.xcrp.2024.102255 · Cited by 10

Design, synthesis, and behavioral evaluation of dual-acting compounds as phosphodiesterase type 10A (PDE10A) inhibitors and serotonin ligands targeting neuropsychiatric symptoms in dementia

Zagórska, A., Bucki, A., Partyka, A., Jastrzębska‐Więsek, M., Siwek, A., Głuch‐Lutwin, M., Mordyl, B., Jaromin, A., Walczak, M., Wesołowska, A., et al. (2022) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2022.114218 · Cited by 10

Synthesis, Antiplasmodial, and Antileukemia Activity of Dihydroartemisinin–HDAC Inhibitor Hybrids as Multitarget Drugs

von Bredow, L., Schäfer, T. M., Hogenkamp, J., Tretbar, M., Stopper, D., Kraft, F. B., Schliehe‐Diecks, J., Schöler, A., Borkhardt, A., Bhatia, S., et al. (2022) · Pharmaceuticals · doi:10.3390/ph15030333 · Cited by 10

The Chemotype of Chromanones as a Privileged Scaffold for Multineurotarget Anti-Alzheimer Agents

Keuler, T., Lemke, C., Elsinghorst, P. W., Iriepa, I., Chioua, M., MARTINEZ‐GRAU, A., Beadle, C. D., Vetman, T. N., Lopez-Munoz, F. J., Wille, T., et al. (2022) · ACS Pharmacology & Translational Science · doi:10.1021/acsptsci.2c00097 · Cited by 10

Dual-targeting Approach on Histamine H3 and Sigma-1 Receptor Ligands as Promising Pharmacological Tools in the Treatment of CNS-linked Disorders

Szczepańska, K., Kuder, K., & Kieć‐Kononowicz, K. (2020) · Current Medicinal Chemistry · doi:10.2174/0929867327666200806103144 · Cited by 10

New Series of Pyrazoles and Imidazo-Pyrazoles Targeting Different Cancer and Inflammation Pathways

Signorello, M. G., Rapetti, F., Meta, E., Sidibé, A., Bruno, O., & Brullo, C. (2021) · Molecules · doi:10.3390/molecules26195735 · Cited by 10

Compounds With Multitarget Activity: Structure-Based Analysis and Machine Learning

Feldmann, C., & Bajorath, J. (2020) · Future Drug Discovery · doi:10.4155/fdd-2020-0014 · Cited by 10

Bioevaluation of a dual PI3K/HDAC inhibitor for the treatment of diffuse large B-cell lymphoma

Zhang, K., Huang, L., Lai, F., Lin, S., Tian, H., Wu, D., Chen, X., & Xu, H. (2022) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2022.128825 · Cited by 9

Multitargeted drug design strategy for discovery of short-peptide-based HIV-1 entry inhibitors with high potency

Wang, C., Wang, H., Wang, X., Sun, L., Wang, Q., Li, Q., Liang, R., Dou, D., Yu, F., Lu, L., et al. (2023) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2023.115294 · Cited by 9

Promiscuity in drug discovery on the verge of the structural revolution: recent advances and future chances

Bolz, S. N., & Schroeder, M. (2023) · Expert Opinion on Drug Discovery · doi:10.1080/17460441.2023.2239700 · Cited by 9

Discovery of chiral 1,4-diarylazetidin-2-one-based hydroxamic acid derivatives as novel tubulin polymerization inhibitors with histone deacetylase inhibitory activity

Tang, H., Liang, Y., Yu, M., Cai, S., Ding, K., & Wang, Y. (2023) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2023.117437 · Cited by 9

Multi-Target-Directed Ligand Approach in Anti-Alzheimer’s Drug Discovery

Patil, V. M., Masand, N., Gautam, V., Kaushik, S., & Wu, D. H. (2023) · Springer eBooks · doi:10.1007/978-981-99-2657-2_13 · Cited by 9

Design, synthesis and biological evaluation of pyrimidine base hydroxamic acid derivatives as dual JMJD3 and HDAC inhibitors

Li, A., Zheng, W., Xiao, B., Huang, W., Li, L., Luo, M., Liu, Z., Chu, B., & Jiang, Y. (2023) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2023.129466 · Cited by 9

Targeting PERK and GRP78 in colorectal cancer: Genetic insights and novel therapeutic approaches

Mafi, S., Dehghani, M., Khalvati, B., Abidi, H., Ghorbani, M., Jalali, P., Whichelo, R., Salehi, Z., Markowska, A., Reyes, A., et al. (2024) · European Journal of Pharmacology · doi:10.1016/j.ejphar.2024.176899 · Cited by 9

Combining Data-Driven and Structure-Based Approaches in Designing Dual PARP1-BRD4 Inhibitors for Breast Cancer Treatment

Feng, B., Yu, H. M., Dong, X., Díaz‐Holguín, A., Antolín, A. A., & Hu, H. (2024) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c01421 · Cited by 9

Unravelling the myth surrounding sterol biosynthesis as plausible target for drug design against leishmaniasis

Sakyi, P. O., Amewu, R. K., Devine, R. N. O. A., Bienibuor, A. K., Miller, W. A., & Kwofie, S. K. (2021) · Journal of Parasitic Diseases · doi:10.1007/s12639-021-01390-1 · Cited by 9

Hypothesis-generating proteome perturbation to identify NEU-4438 and acoziborole modes of action in the African Trypanosome

Sharma, A., Cipriano, M. J., Ferrins, L., Hajduk, S. L., & Mensa‐Wilmot, K. (2022) · iScience · doi:10.1016/j.isci.2022.105302 · Cited by 9

Dual Targeting Ligands—Histamine H3 Receptor Ligands with Monoamine Oxidase B Inhibitory Activity—In Vitro and In Vivo Evaluation

Łażewska, D., Siwek, A., Olejarz‐Maciej, A., Doroż-Płonka, A., Wiktorowska‐Owczarek, A., Jóźwiak-Bębenista, M., Reiner‐Link, D., Frank, A., Sromek-Trzaskowska, W., Honkisz-Orzechowska, E., et al. (2022) · Pharmaceutics · doi:10.3390/pharmaceutics14102187 · Cited by 9

In Silico Study of a Small Bioactive Molecule Targeting Topoisomerase II and P53-MDM2 Complex in Triple-Negative Breast Cancer

Singh, V. K., Verma, S., Fatima, F., Samanta, S. K., Varadwaj, P. K., & Sahoo, A. K. (2023) · ACS Omega · doi:10.1021/acsomega.3c03640 · Cited by 9

The chemical probe – scopes, limitations and challenges

Stark, H. (2020) · Expert Opinion on Drug Discovery · doi:10.1080/17460441.2020.1781086 · Cited by 9

Synthetic strategies and medicinal chemistry perspectives of dual acting carbonic anhydrase modulators with monoamine oxidase and cholinesterase inhibitors

Bindra, S., Mostafa, E. M., Abdelgawad, M. A., Selim, S., Kumar, S., & Mathew, B. (2025) · RSC Medicinal Chemistry · doi:10.1039/d4md00837e · Cited by 8

Discovery of LC-SF-14, a selective dual inhibitor of SHP2 and FGFR for the treatment of FGFR2-driven gastric cancer

Zheng, L., Wang, Y., Jiang, Z., Chen, S., Cao, X., Huang, X., Luo, R., Zheng, L., Li, Q., Tu, L., et al. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.117745 · Cited by 8

A phase 2 randomized, placebo-controlled study on the efficacy and safety of AR1001, a phosphodiesterase-5 inhibitor, in patients with mild-to-moderate Alzheimer’s disease

Greeley, D. R., Nash, M., Herskowitz, B., Kim, F., Rock, J., Prins, N., Kim, S., Xi, T., Busam, J. A., Tete, B., et al. (2025) · The Journal of Prevention of Alzheimer s Disease · doi:10.1016/j.tjpad.2025.100337 · Cited by 8

Alternative Strategies of Reducing MYC Expression for the Treatment of Cancers

Chen, H., Jingfeng, S., Wang, Y., Peng, Z., Zeng, H., Zhou, H., Shang, W., & Chen, Y. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c02684 · Cited by 8

Molecular Docking - Recent Advances

Istıflı, E. S. (2022) · Biomedical engineering · doi:10.5772/intechopen.100665 · Cited by 8

Experimental Studies Indicate That ST-2223, the Antagonist of Histamine H3 and Dopamine D2/D3 Receptors, Restores Social Deficits and Neurotransmission Dysregulation in Mouse Model of Autism

Eissa, N., Venkatachalam, K., Jayaprakash, P., Yuvaraju, P., Falkenstein, M., Stark, H., & Sadek, B. S. (2022) · Pharmaceuticals · doi:10.3390/ph15080929 · Cited by 8

Novel dual-target μ‑opioid and TRPV1 ligands as potential pharmacotherapeutics for pain management

Gao, M., Zhang, Y., Wang, B., Guo, N., Shao, L., Zhai, W., Jiang, L., Wang, Q., Qian, H., & Lin, Y. (2022) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2022.106335 · Cited by 8

In Vitro Cytostatic Effect on Tumor Cells by Carborane‐Based Dual Cyclooxygenase‐2 and 5‐Lipoxygenase Inhibitors

Braun, S., Paskaš, S., Laube, M., George, S., Hofmann, B., Lönnecke, P., Steinhilber, D., Pietzsch, J., Mijatović, S., Maksimović‐Ivanić, D., et al. (2022) · Advanced Therapeutics · doi:10.1002/adtp.202200252 · Cited by 8

Histone deacetylase (HDAC) inhibitor specificity determinants are preserved in a class of dual HDAC/non-covalent proteasome inhibitors

Chan, A. M., Mitchell, A., Grogan, L., Shapiro, P. S., & Fletcher, S. (2024) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2024.117680 · Cited by 8

New Strategies for Responding to SARS-CoV-2: The Present and Future of Dual-Target Drugs

Zhang, W., Xiao, L., Li, D., Hu, Y., & Yu, W. (2024) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.4c00384 · Cited by 8

Developing a Semi-Supervised Approach Using a PU-Learning-Based Data Augmentation Strategy for Multitarget Drug Discovery

Hao, Y., Li, B., Huang, D., Wu, S., Wang, T., Fu, L., & Liu, X. (2024) · International Journal of Molecular Sciences · doi:10.3390/ijms25158239 · Cited by 8

Advancements in Rational Multi‐Targeted Drug Discovery

Ravikumar, B., Cichońska, A., Sahni, N., Aittokallio, T. A., & Rahman, R. (2024) · Wiley eBooks · doi:10.1002/9781394182862.ch9 · Cited by 8

A New Strategy for Multitarget Drug Discovery/Repositioning Through the Identification of Similar 3D Amino Acid Patterns Among Proteins Structures: The Case of Tafluprost and its Effects on Cardiac Ion Channels

Valdés-Jiménez, A., Jiménez-González, D., Kiper, A. K., Rinné, S., Decher, N., González, W., Reyes-Parada, M. I., & Núñez, G. (2022) · Frontiers in Pharmacology · doi:10.3389/fphar.2022.855792 · Cited by 8

Evaluation of chromane derivatives: Promising privileged scaffolds for lead discovery within Alzheimer’s disease

Moutayakine, A., Marques, C. S., López, Ó., Bagetta, D., Leitzbach, L., Hagenow, S., Carreiro, E. P., Stark, H., Alcaro, S., Fernández‐Bolaños, J. G., et al. (2022) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2022.116807 · Cited by 8

Compilation and evaluation of a fatty acid mimetics screening library

Ehrler, J. H. M., Brunst, S., Tjaden, A., Kilu, W., Heering, J., Hernández‐Olmos, V., Krommes, A., Kramer, J. S., Steinhilber, D., Schubert‐Zsilavecz, M., et al. (2022) · Biochemical Pharmacology · doi:10.1016/j.bcp.2022.115191 · Cited by 8

X-ray Structure-Based Chemoinformatic Analysis Identifies Promiscuous Ligands Binding to Proteins from Different Classes with Varying Shapes

Feldmann, C., & Bajorath, J. (2020) · International Journal of Molecular Sciences · doi:10.3390/ijms21113782 · Cited by 8

Structural Characteristics of Compounds With Multitarget Activity

Bajorath, J. (2021) · Future Drug Discovery · doi:10.4155/fdd-2021-0003 · Cited by 8

Design, synthesis and biological activity of novel pyrimidine piperazine ureas as μ-opioid and TRPV1 dual-target ligands for pain management

Wang, Y., Liu, S., Zhang, Z., Ma, Y., Qin, K., Du, J., Wang, Y., Wang, Y., Qian, H., 庞晓斌, et al. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.117656 · Cited by 7

Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology

Badkul, A., Xie, L., Zhang, S., & Xie, L. (2025) · Nature Machine Intelligence · doi:10.1038/s42256-025-01151-2 · Cited by 7

Chemistry for the Identification of Therapeutic Targets: Recent Advances and Future Directions

Khiar‐Fernández, N., Macicior, J., Marcos‐Ramiro, B., & Ortega‐Gutiérrez, S. (2020) · European Journal of Organic Chemistry · doi:10.1002/ejoc.202001507 · Cited by 7

Compound Dataset and Custom Code for Deep Generative multi-target Compound Design

Blaschke, T., & Bajorath, J. (2021) · Future Science OA · doi:10.2144/fsoa-2021-0033 · Cited by 7

New pyrrolidine‐carboxamide derivatives as dual antiproliferative EGFR / CDK2 inhibitors

Frejat, F. O. A., Zhao, B., Furaijit, N., Wang, L., Abou‐Zied, H. A., Fathy, H. M., Mohamed, F. A., Youssif, B. G. M., & Wu, C. (2023) · Chemical Biology & Drug Design · doi:10.1111/cbdd.14422 · Cited by 7

Novel 1,2,3-Triazole Linked Chromene Hybrids: Microwave-Assisted Synthesis, Cytotoxic Activity, α-amylase Inhibitory Potential, Molecular Docking Analysis, and In-silico ADMET Profiling

Hajlaoui, A., Chortani, S., Morjen, M., Lazrag, H., Kibou, Z., Choukchou‐Braham, N., Srairi‐Abid, N., Marrakchi, N., Jannet, H. B., & Romdhane, A. (2024) · Chemistry Africa · doi:10.1007/s42250-024-01024-y · Cited by 7

Polypharmacological Drug Design Guided by Integrating Phenotypic and Restricted Fragment Docking Strategies

Li, S., Li, X., Ma, L., Luo, Z., Yin, F., Zhang, Y., Chen, Y., Wan, S., Zhou, H., Wang, X., et al. (2024) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.4c01731 · Cited by 7

Overview of Drug Polypharmacology and Multitargeted Molecular Design

Chaudhari, R., Tan, Z., & Zhang, S. (2017) · Elsevier eBooks · doi:10.1016/b978-0-12-409547-2.12323-6 · Cited by 11

Exploring polypharmacology in the development of multi-target drugs

Sundaram, P., & Venkat, K. (2023) · International Journal of Advanced Chemistry Research · doi:10.33545/26646781.2023.v5.i2b.212

Advances in Computational Polypharmacology

Feldmann, C., & Bajorath, J. (2022) · Molecular Informatics · doi:10.1002/minf.202200190 · Cited by 14

Polypharmacology in a Single Drug: Multitarget Drugs

L. Bolognesi, M. (2013) · Current Medicinal Chemistry · doi:10.2174/0929867311320130004 · Cited by 230

Computational Multitarget Drug Design

Zhang, W., Pei, J., & Lai, L. (2017) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.6b00491 · Cited by 189