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

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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

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The ChEMBL bioactivity database: an update

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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

Polypharmacological strategies for infectious bacteria

Leitão, M. M., Gonçalves, A. S. C., Borges, F., Simões, M. V., & Borges, A. D. S. (2025) · Pharmacological Reviews · doi:10.1016/j.pharmr.2025.100038 · Cited by 7

Naphthalimide–organometallic hybrids as multi-targeted anticancer and luminescent cellular imaging agents

Magri, D. C., & Johnson, A. D. (2025) · RSC Medicinal Chemistry · doi:10.1039/d5md00205b · Cited by 7

Biphenylalkoxyamine Derivatives–Histamine H3 Receptor Ligands with Butyrylcholinesterase Inhibitory Activity

Łażewska, D., Zaręba, P., Godyń, J., Doroż-Płonka, A., Frank, A., Reiner‐Link, D., Bajda, M., Stary, D., Mogilski, S., Olejarz‐Maciej, A., et al. (2021) · Molecules · doi:10.3390/molecules26123580 · Cited by 7

A d -Phenylalanine-Benzoxazole Derivative Reveals the Role of the Essential Enzyme Rv3603c in the Pantothenate Biosynthetic Pathway of Mycobacterium tuberculosis

Pepi, M. J., Chacko, S., Marqus, G. M., Singh, V., Wang, Z., Planck, K., Cullinane, R. T., Meka, P. N., Gollapalli, D. R., Ioerger, T. R., et al. (2022) · ACS Infectious Diseases · doi:10.1021/acsinfecdis.1c00461 · Cited by 7

Between Science and Big Business: Tapping Mary Jane’s Uncharted Potential

Grotsch, K., & Fokin, V. V. (2022) · ACS Central Science · doi:10.1021/acscentsci.1c01100 · Cited by 7

Bifunctional Peptidomimetic G Protein-Biased Mu-Opioid Receptor Agonist and Neuropeptide FF Receptor Antagonist KGFF09 Shows Efficacy in Visceral Pain without Rewarding Effects after Subcutaneous Administration in Mice

Dumitrascuta, M., Martin, C., Ballet, S., & Spetea, M. (2022) · Molecules · doi:10.3390/molecules27248785 · Cited by 7

4-Oxypiperidine Ethers as Multiple Targeting Ligands at Histamine H3 Receptors and Cholinesterases

Michalska, B., Dzięgielewski, M., Godyń, J., Werner, T., Bajda, M., Karcz, T. P., Szczepańska, K., Stark, H., Więckowska, A., Walczyński, K., et al. (2024) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.3c00800 · Cited by 7

Adapting the DeepSARM approach for dual-target ligand design

Yoshimori, A., Hu, H., & Bajorath, J. (2021) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-021-00379-5 · Cited by 7

Manifold medicine: A schema that expands treatment dimensionality

Ung, C. Y., Weisskittel, T., Correia, C., Kaufmann, S. H., & Li, H. (2021) · Drug Discovery Today · doi:10.1016/j.drudis.2021.09.016 · Cited by 7

Kinase and GPCR polypharmacological approach for the identification of efficient anticancer medicines

Park, H., Jung, H.-Y., Mah, S., Kim, K., & Hong, S. (2020) · Organic & Biomolecular Chemistry · doi:10.1039/d0ob01917h · Cited by 7

Discovery of Kinase and Carbonic Anhydrase Dual Inhibitors by Machine Learning Classification and Experiments

Kim, M., Pandit, S., & Jee, J. (2022) · Pharmaceuticals · doi:10.3390/ph15020236 · Cited by 6

AR71, Histamine H3 Receptor Ligand—In Vitro and In Vivo Evaluation (Anti-Inflammatory Activity, Metabolic Stability, Toxicity, and Analgesic Action)

Stasiak, A., Honkisz-Orzechowska, E., Gajda, Z., Wagner, W., Popiołek-Barczyk, K., Kuder, K., Latacz, G., Juszczak, M., Woźniak, K., Karcz, T. P., et al. (2024) · International Journal of Molecular Sciences · doi:10.3390/ijms25158035 · Cited by 6

Role of acetate/benzoate substituents on the anticancer activities, in vitro and in silico DNA/BSA interactions of new 1,4-disubstituted 1,2,3-triazole derivatives

Göktürk, T., Çetin, E. S., Pekel, H., Şensoy, Ö., Aksu, E. N., Hökelek, T., & Güp, R. (2025) · Journal of Molecular Structure · doi:10.1016/j.molstruc.2025.142273 · Cited by 6

Targeting Neuroinflammation and Cognitive Decline: First-in-Class Dual Butyrylcholinesterase and p38α Mitogen-Activated Protein Kinase Inhibitors

Benetik, S. F., Proj, M., Knez, D., Košak, U., Meden, A., Krajšek, K., Pišlar, A. H., Horvat, S., Švajger, U., Tešić, N., et al. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c00933 · Cited by 6

Novel Hybrid Molecules Based on (−)-Epigallocatechin Gallate as Potent Anti-adipogenic Agents

Jeong, G. H., Cho, J., Jo, C., Park, S., Kim, S. B., & Kim, T. H. (2020) · Chemical and Pharmaceutical Bulletin · doi:10.1248/cpb.c20-00229 · Cited by 6

The multitarget approach as a green tool in medicinal chemistry

Vlocskó, R. B., Apaydın, S., Török, B., & Török, M. (2022) · Elsevier eBooks · doi:10.1016/b978-0-12-822248-5.00016-4 · Cited by 6

Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets

Lamens, A., & Bajorath, J. (2023) · Molecules · doi:10.3390/molecules28020825 · Cited by 6

Tetrazole and acylsulfonamide bioisosteric replacements of the carboxylic acid in a dual MCL-1/BCL-x L inhibitor are tolerated

Chen, L., Lowe, B. D., & Fletcher, S. (2023) · RSC Advances · doi:10.1039/d3ra05711a · Cited by 6

L-Citrullinato-Bipyridine and L-Citrullinato-Phenanthroline Mixed Copper Complexes: Synthesis, Characterization and Potential Anticancer Activity

Ramírez-Contreras, D., Vázquez-Rodríguez, S., García-García, A., Noriega, L., Mendoza, Á., Sánchez-Gaytán, B. L., Meléndez, F. J., Castro, M. E., Cárdenas-García, M., & Vergara, E. G. (2024) · Pharmaceutics · doi:10.3390/pharmaceutics16060747 · Cited by 6

Design, in silico Evaluation, and Determination of Antitumor Activity of Potential Inhibitors Against Protein Kinases: Application to BCR-ABL Tyrosine Kinase

Koroleva, E. V., Ermolinskaya, A. L., Ignatovich, Z. V., Kornoushenko, Y. V., Panibrat, O. V., Potkin, V. I., & Andrianov, A. M. (2024) · Biochemistry (Moscow) · doi:10.1134/s0006297924060099 · Cited by 6

Multi‐target Drugs to Treat Metabolic Diseases

Lillich, F. F., Goorani, S., Proschak, E., & Imig, J. D. (2024) · Wiley eBooks · doi:10.1002/9781394182862.ch13 · Cited by 6

Discovery of an Unexpected Similarity in Ligand Binding between BRD4 and PPARγ

Humbeck, L., Pretzel, J., Spitzer, S., & Koch, O. (2021) · ACS Chemical Biology · doi:10.1021/acschembio.1c00323 · Cited by 6

Multifunctional Ligand Approach: Search for Effective Therapy Against Alzheimer’s Disease

Pasieka, A., Panek, D., & Malawska, B. (2020) · Exon Publications eBooks · doi:10.36255/exonpublications.alzheimersdisease.2020.ch11 · Cited by 6

Mining the Protein Data Bank to inspire fragment library design

Imbernon, J. R., Chiesa, L., & Kellenberger, E. (2023) · Frontiers in Chemistry · doi:10.3389/fchem.2023.1089714 · Cited by 6

Több támadáspontú gyógyszerek: múlt, jelen és jövő

Mátyus, P. (2020) · Orvosi Hetilap · doi:10.1556/650.2020.31703 · Cited by 6

How Physiologic Targets Can Be Distinguished from Drug-Binding Proteins

Mensa‐Wilmot, K. (2021) · Molecular Pharmacology · doi:10.1124/molpharm.120.000186 · Cited by 6

Benzylpiperidine derivatives as new dual μ-opioid and σ1 receptor ligands with potent antinociceptive effects

Li, Z.-Z., Wang, Z., Chen, X., Feng, H.-Q., Yao, X., Song, J., Xu, B., Jin, J. J., Cao, X., & Zhuang, T. (2024) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2024.107921 · Cited by 5

Strategies for developing dual-targeted soluble epoxide hydrolase inhibitors

Li, W., Sun, Y., Li, S., Dou, S., Chen, M., Li, H., Ying, B., Song, H., Fan, S., & Gao, Z. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.118349 · Cited by 5

Benzylpiperidine-pyridazin-3(2H)-one derivatives as potential multifunctional agents against Alzheimer's disease

Shi, Y., Zhang, H., Cong, S., Zhu, X., Liu, Y., Li, J., Tang, K., Xue, R., Liu, X., Tan, Z., et al. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.118437 · Cited by 5

First-in-Class Potent, Dual HDAC6/Proteasome Inhibitors Lacking a Hydroxamic Acid Motif: Discovery of Novel Anti-Multiple Myeloma Agents

Chan, A. M., Lowe, B. D., Cottingham, A. L., Eker, D. V., Aytenfisu, A. H., Jones, J. W., MacKerell, A. D., Pearson, R. M., & Fletcher, S. (2025) · ACS Medicinal Chemistry Letters · doi:10.1021/acsmedchemlett.5c00500 · Cited by 5

Asymmetric Synthesis of Tricycle‐Fused Dispirooxindoles via Organocatalyzed Three‐Component Cascade Reactions of 2‐Pyrones and Trifluoroethylisatin Ketimines

Xue, J., Wang, M., Zhao, Q., Wang, Y., Yang, Q., & Han, B. (2022) · Advanced Synthesis & Catalysis · doi:10.1002/adsc.202200846 · Cited by 5

Solid-Phase Parallel Synthesis of Dual Histone Deacetylase-Cyclooxygenase Inhibitors

Bachmann, L. M., Hanl, M., Feller, F., Sinatra, L., Schöler, A., Pietzsch, J., Laube, M., & Hansen, F. K. (2023) · Molecules · doi:10.3390/molecules28031061 · Cited by 5

Semantic Computational Models for Polypharmacology: Applications in Drug Repurposing

Juric, R., Almami, E., Almami, B., & Ahmed, M. Z. (2023) · Hawaii International Conference on System Sciences (HICSS) · doi:10.24251/hicss.2023.377 · Cited by 5

Contilisant-Belinostat Hybrids: Polyfunctionalized Indole Derivatives as Multineurotarget Drugs for the Potential Treatment of Alzheimer’s Disease

Schäker‐Hübner, L., Toledano‐Pinedo, M., Eimermacher, S., Krasniqi, V., Porro-Pérez, A., Tan, K., Horn, G., Stegen, P., Elsinghorst, P. W., Wille, T., et al. (2025) · ACS Pharmacology & Translational Science · doi:10.1021/acsptsci.4c00709 · Cited by 5

Discovery of dual CDK4/6 and BRD4 inhibitor as apoptosis and autophagy inducers against NSCLC in vitro and in vivo

Zhang, Y., Luo, Z., Jiang, Y., Zheng, L. T., Ma, L., Zheng, Y., Zou, M., Kong, L., & Wang, X. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.117495 · Cited by 5

Augmenting the Anti‐Leukemic Activity of the BCL‐2 Inhibitor Venetoclax Through Its Transformation Into Polypharmacologic Dual BCL‐2/HDAC1 and Dual BCL‐2/HDAC6 Inhibitors

Chan, A. M., Eberly, C. L., Drennen, B., Goodis, C. C., Wuyts, Z., Civin, C. I., & Fletcher, S. (2025) · Drug Development Research · doi:10.1002/ddr.70084 · Cited by 5

Introducing the metacore concept for multi-target ligand design

Stumpfe, D., Hoch, A., & Bajorath, J. (2021) · RSC Medicinal Chemistry · doi:10.1039/d1md00056j · Cited by 5

Spectroscopic, biochemical and computational studies of bioactive DNA minor groove binders targeting 5′-WGWWCW-3′ motif

Alniss, H. Y., Kemp, B. M., Holmes, E., Hoffmann, J., Ploch, R. M., Ramadan, W. S. H., Msallam, Y. A., Al-Jubeh, H. M., Madkour, M. M., Celikkaya, B. C., et al. (2024) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2024.107414 · Cited by 5

Exploring antimalarial potential: Conjugating organometallic moieties with organic fragments for enhanced efficacy

Norazmi, N. A. Z., Mukhtar, N. H., Ravindar, L., Saaidin, A. S., Karim, N. H. A., Ali, A. H., Agustar, H. K., Ismail, N., Ling, L. Y., Ebihara, M., et al. (2024) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2024.107510 · Cited by 5

Target identification and polypharmacology of nutraceuticals

Dormán, G., Flachner, B., Hajdú, I., & András, C. D. (2021) · Elsevier eBooks · doi:10.1016/b978-0-12-821038-3.00023-9 · Cited by 5

Monobromination of 2-hydroxy-6-methoxyacetophenone and studies of the non-covalent interactions in the crystal structure of 3-bromo-2-hydroxy-6-methoxyacetophenone

Mphahlele, M. J., Maluleka, M. M., & El‐Gogary, T. M. (2023) · Journal of Molecular Structure · doi:10.1016/j.molstruc.2023.135976 · Cited by 5

5-Nitrofuran-Tagged Oxazolyl Pyrazolopiperidines: Synthesis and Activity against ESKAPE Pathogens

Rogacheva, E., Краева, Л. А., Lukin, A. Y., Vinogradova, L. V., Komarova, K. Y., Чудинов, М. В., Gureev, M., & Chupakhin, E. G. (2023) · Molecules · doi:10.3390/molecules28186491 · Cited by 5

Towards dual inhibitors of the MET kinase and WNT signaling pathway; design, synthesis and biological evaluation

Lien, V. T., Kristiansen, M. K., Pettersen, S., Haugen, M. H., Olberg, D. E., Waaler, J., & Klaveness, J. (2019) · RSC Advances · doi:10.1039/c9ra08954c · Cited by 5

Explainable Machine Learning for Medicinal Chemistry: Exploring Multi-Target Compounds

Bajorath, J. (2022) · Future Medicinal Chemistry · doi:10.4155/fmc-2022-0122 · Cited by 5

Multitarget-directed ligands in Alzheimer’s disease: identification of AChE and BACE1 inhibitors by in silico approaches

da Conceição, R. A., Barbosa, M. L. D. C., & de Souza, A. M. T. (2025) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-025-00712-2 · Cited by 4

Current Computational Approaches for the Discovery of Novel Anticancer Agents Targeting VEGFR and SIRT Signaling Pathways

Ilić, A., Zukic, S., Oljačić, S., Maran, U., Nikolic, K. M., & Popović-Nikolić, M. R. (2026) · Pharmaceutics · doi:10.3390/pharmaceutics18020273 · Cited by 4

MT-ConBiFormer-GPT: multi-target molecular generation for low-data drug discovery via a contrastive BiFormer-GPT architecture and curriculum learning with cross-domain generalization

Norouzi, R., Abbasi, K., Razzaghi, P., & Gharaghani, S. (2026) · Briefings in Bioinformatics · doi:10.1093/bib/bbag079 · Cited by 4

Dopamine D3 receptor ligands: a patent review (2014–2020)

Martino, R. M. C. D., Cavalli, A., & Bottegoni, G. (2022) · Expert Opinion on Therapeutic Patents · doi:10.1080/13543776.2022.2049240 · Cited by 4

Selective JAK1 inhibitors and the therapeutic applications thereof: a patent review (2016–2023)

Gao, Y., Li, L., Wang, C., Wang, Y., Shi, L., & Sun, L. (2024) · Expert Opinion on Therapeutic Patents · doi:10.1080/13543776.2024.2446223 · Cited by 4

Discovery of Novel Tofacitinib–ADTOH Molecular Hybridization Derivatives for the Treatment of Ulcerative Colitis

Mou, Y., Wen, S., Wang, Y., Zhao, Y., Li, Y.-P., Sha, H.-K., Gui, L.-J., Jiang, Z., & Xu, X.-M. (2025) · Antioxidants · doi:10.3390/antiox14030325 · Cited by 4

Exploiting the 2-(1,3,4,9-tetrahydropyrano[3,4- b ]indol-1-yl)acetic Acid Scaffold to Generate COXTRANs: A New Class of Dual Cyclooxygenase Inhibitors-Thromboxane Receptor Antagonists

Blua, F., Boccato, F., Buccellati, C., Risé, P., Barbieri, S. S., Castiglioni, L., Balzulat, A., Rolando, B., Marini, E., Balestra, M., et al. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c02068 · Cited by 4

Computer-Aided Drug Design for Cancer Therapy

Daina, A., Röhrig, U. F., & Zoete, V. (2020) · Elsevier eBooks · doi:10.1016/b978-0-12-801238-3.11670-8 · Cited by 4

Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome

Mobasher, M., Vogt, M., Xerxa, E., & Bajorath, J. (2024) · Biomolecules · doi:10.3390/biom14030258 · Cited by 4

Semisynthetic p‐Coumaric Acid Derivatives as Lead Dual Inhibitors Against DPP‐IV and GSK‐3β for Antidiabetic Therapy

de Paula, H., Bolsoni, C. S., de Souza, F. F., Fonseca, V. R., Romão, W., de Sairre, M. I., Honório, K. M., Lacerda, V., & Morais, P. A. B. (2024) · Chemical Biology & Drug Design · doi:10.1111/cbdd.70016 · Cited by 4

The Efficiency of Multi-target Drugs: A Network Approach

Alberca, L. N., & Talevi, A. (2020) · Human perspectives in health sciences and technology · doi:10.1007/978-3-030-32857-3_3 · Cited by 4

Structured Data Sets of Compounds With multi-target and Corresponding single-target Activity From Biological Assays

Feldmann, C., Yonchev, D., & Bajorath, J. (2021) · Future Science OA · doi:10.2144/fsoa-2020-0209 · Cited by 4

On the development of B-Raf inhibitors acting through innovative mechanisms

Pinzi, L. (2022) · F1000Research · doi:10.12688/f1000research.108761.2 · Cited by 4

Activity Screening of Fatty Acid Mimetic Drugs Identified Nuclear Receptor Agonists

Helmstädter, M., Schierle, S., Isigkeit, L., Proschak, E., Marschner, J. A., & Merk, D. (2022) · International Journal of Molecular Sciences · doi:10.3390/ijms231710070 · Cited by 4

Discovery and evaluation of biphenyl derivatives of 2‐iminobenzimidazoles as prototype dual PTP1B inhibitors and AMPK activators with in vivo antidiabetic activity

Babkov, D. A., Zhukovskaya, O. N., Brigadirova, A. A., Prilepskaya, D. R., Kolodina, A. A., Abbas, A. H. S., Морковник, А. С., Sobhia, M. E., Ghosh, K., & Спасов, А. А. (2022) · Chemical Biology & Drug Design · doi:10.1111/cbdd.14198 · Cited by 4

Stereodivergent Synthesis of All Stereoisomers of 2,3-Disubstituted δ-Lactam Derivatives via Organocatalytic Cascade Reactions and Base-Induced Epimerization

Ji, D.-S., Zhang, R., Han, X.-Y., Hu, X., & Xu, P. (2024) · Organic Letters · doi:10.1021/acs.orglett.3c03861 · Cited by 4

Design, docking optimization, and evaluation of biotin-PEG4-1,8-naphthalimide as a potent and safe antitumor agent with dual targeting of ferroptosis and DNA

Wang, Q., Liang, S., Mao, Z.-C., Ma, X., Wei, J.-H., Huang, R.-Z., & Zhang, Y. (2024) · RSC Medicinal Chemistry · doi:10.1039/d4md00134f · Cited by 3

TRPV1 antagonists: Future drug discovery directions

Ann, J., Blumberg, P. M., & Lee, J. (2024) · Elsevier eBooks · doi:10.1016/b978-0-443-18653-0.00022-8 · Cited by 3

Design of potential antiplatelet agents based on modifications of the 3-pyridylisoxazole scaffold

Demina, O. V., Belikov, N. E., Lukin, A. Y., Podoplelova, N. A., Panteleev, M. A., Khodonov, A. A., & Varfolomeev, S. D. (2025) · Russian Chemical Bulletin · doi:10.1007/s11172-025-4601-y · Cited by 3

Discovery of Novel and Highly Potent Wee1 and HDAC Dual-Target Inhibitors for the Treatment of Acute Myeloid Leukemia

Zhang, W., Yan, W., Wei, T., Che, S., Sun, Y., Xiao, A., Wu, J., Zhan, Y., Li, H., Lu, T., et al. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c01789 · Cited by 3

Chemical language models for generating compounds with triple-target activity

Srinivasan, S., & Bajorath, J. (2026) · Cell Reports Physical Science · doi:10.1016/j.xcrp.2025.103054 · Cited by 3

Ligand-Based Design of Novel Thiazole-Quinazolinone Hybrids with Dual Antimicrobial and Anti-Virulence Activity Targeting Staphylococcal Sortase A

Hammad, S. G., Aboul‐Magd, D. S., Ghorab, M. M., Adel, M., Serya, R. A. T., El‐Hossary, E. M., El-Gazzar, M. G., & Abouzid, K. A. M. (2026) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2026.118576 · Cited by 3

Machine Learning‐Guided Repositioning of a SARS‐CoV‐2‐Targeting Molecular Series as Cruzain Inhibitors

Lameiro, R. F., Barbosa, L. F., Cardoso, E. R., Ho, B. S., Martins, F. C. P., Melo, B. C., Rosini, F., Shamim, A., Souza, P. M., de Souza, W. F., et al. (2026) · ChemMedChem · doi:10.1002/cmdc.202500630 · Cited by 3

Discovery of sulfonyl benzoic acid derivatives with joint TGR5-agonist and FXR-antagonist activity for myocardial ischemia/reperfusion injury protection

Xin-yi, Z. H. A. O., Chang, T., Wu, X., Huo, T., Peng, J., Liu, Y., Li, D., Wang, C., Yang, F., Wang, J., et al. (2026) · Acta Pharmaceutica Sinica B · doi:10.1016/j.apsb.2026.03.038 · Cited by 3

A Polypharmacology-Driven Approach to Alzheimer’s Disease and Tauopathies: Rational Design, Synthesis and Characterization of Amino-Pyrazole-Based Multikinase (GSK-3β/FYN-α/DYRK1A) Inhibitors

Demuro, S., Russo, D., Penna, I., Grabska, S., Grabski, H., Vedove, A. D., Valeri, A., Sauvey, C., Ottonello, G., Summa, M., et al. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c01810 · Cited by 3

Semisupervised Contrastive Learning for Bioactivity Prediction Using Cell Painting Image Data

Bushiri, D., Beese, C. J., Schmied, C., & Sun, H. (2025) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c00835 · Cited by 3

Bibliometrics Analysis and Knowledge Mapping of Fragment-Based Drug Design Research: Trends from 2015 to 2024

He, C., Zhang, J., Zhang, R., Liu, L., Luo, J., Zhang, W., & Fang, B. (2025) · Drug Design Development and Therapy · doi:10.2147/dddt.s518489 · Cited by 3

Chemical Probes for Histamine Receptor Subtypes

Falkenstein, M., Elek, M., & Stark, H. (2021) · Current topics in behavioral neurosciences · doi:10.1007/7854_2021_254 · Cited by 3

In silico design and computational evaluation of novel 2-arylaminopyrimidine-based compounds as potential multi-targeted protein kinase inhibitors: application for the native and mutant (T315I) Bcr-Abl tyrosine kinase

Koroleva, E. V., Kornoushenko, Y. V., Karpenko, A. D., Bosko, I. P., Siniutsich, J. V., Ignatovich, Z. V., & Andrianov, A. M. (2022) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2022.2062784 · Cited by 3

Alpinumisoflavone against cancer pro-angiogenic targets: In silico, In vitro, and In ovo evaluation

Alos, H. C., Billones, J. B., Castillo, A. L., & Vasquez, R. D. (2022) · DARU Journal of Pharmaceutical Sciences · doi:10.1007/s40199-022-00445-9 · Cited by 3

Microwave-assisted Synthesis of Pharmacologically Active 4-Phenoxyquinolines and their Benzazole-quinoline Hybrids Through SNAr Reaction of 4,7-dichloroquinoline and Phenols Using [bmim][PF6] as a Green Solvent

Kouznetsov, V. V., Enciso, D. A. R., & Galvis, C. E. P. (2022) · Current Organic Synthesis · doi:10.2174/1570179419666220830090614 · Cited by 3

Multitarget Compounds for Neglected Diseases: A Review

de Sousa, N. F., de Sousa, G. R., de Lima, N. T. R., de Assis, E. B., Aragão, M. C., de Moura, É. P., Gopalsamy, R. G., Scotti, M. T., & Scotti, L. (2024) · Current Drug Targets · doi:10.2174/0113894501298864240627060247 · Cited by 3

Zeolite-x encapsulated Ni(II) and Co(II) complexes with 2,6-pyridine dicarboxylic acid as catalysts for oxidative degradation of atenolol in an aqueous solution

Hassani, F., Sharif, M. A., Tabatabaee, M., & Mahmoodi, M. (2023) · Bulletin of the Chemical Society of Ethiopia · doi:10.4314/bcse.v37i3.6 · Cited by 3

Transcriptomic analysis of MCF7 breast cancer cells treated with MGBs reveals a profound inhibition of estrogen receptor genes

Alniss, H. Y., Saber-Ayad, M. M., Ramadan, W. S. H., Bhamidimarri, P. M., Msallam, Y. A., Al-Jubeh, H. M., Ravi, A., Menon, V., Hamoudi, R., & El‐Awady, R. (2024) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2024.107680 · Cited by 2

Future Directions and Emerging Research in Metabolic Syndrome

Patel, C. A., Chaudagar, K. K., Mehta, A., & Gandhi, T. (2024) · Advances in biochemistry in health and disease · doi:10.1007/978-3-031-75686-3_26 · Cited by 2

Strategies for Multi‐target Drug Discovery

Shi, D., & Li, X. (2024) · Wiley eBooks · doi:10.1002/9781394182862.ch16 · Cited by 2

Exploring the potential of new acetylated unsaturated Oxindole derivatives as multi-target inhibitors for BACE1 and BuChE

Montargil, C. A., Pinto, M., Resende, R., Carreiro, E. P., García‐Sosa, A. T., Santos, A. E., & Burke, A. J. (2025) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2025.118419 · Cited by 2

Design and Research of a Dual-Target Drug Molecular Generation Model Based on Reinforcement Learning

Li, P., Yan, Z., Zhou, Y., Li, H., Gao, W., & Li, D. (2026) · Inventions · doi:10.3390/inventions11010012 · Cited by 2

Design and Characterization of a Dual COX-2/Ca V 2.2 Inhibitor with Potent Analgesic Activity

Qiu, J., Tao, S., Zhang, T., Miao, Z., Hu, S., Liu, W., Su, J., Hai, A., Huang, Z., Liu, J., et al. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c02649 · Cited by 2

Small Molecule Kinase Inhibitors with In Vitro β‐Hematin Formation and Plasmodium falciparum Protein Kinase G Inhibitory Activity Identified Using Machine Learning

Thibaud, J. L., Salomane, N., Harries, S., Wicht, K. J., Coulson, L. B., Kuter, D., Chibale, K., & de Villiers, K. A. (2026) · ChemMedChem · doi:10.1002/cmdc.202500756 · Cited by 2

Single versus dual EGFR/PARP inhibition: Mechanistic rationale, synthetic approaches, pharmacophoric features, structure–activity relationships, and therapeutic perspectives

Elkafoury, E. M., El-Moselhy, T. F., El‐Hamamsy, M. H., El-Bastawissy, E. A., Rabea, E. Y., Afarinkia, K., & Sidhom, P. A. (2026) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2026.119047 · Cited by 2

Construction of Benzosultam‐Containing Fused‐ and Linked‐Biheterocycles by a Cascade Double Nucleophilic Cyclization

Das, J., Borah, B. J., & Das, S. K. (2022) · European Journal of Organic Chemistry · doi:10.1002/ejoc.202101421 · Cited by 2

Synthesis and Characterization of New Functionalized 1,2,3-Triazole-Based Acetaminophen Derivatives via Click Chemistry from Expired Commercial Acetaminophen Tablets

Kouznetsov, V. V., Lamus, D. C., & Galvis, C. E. P. (2023) · Reactions · doi:10.3390/reactions4030020 · Cited by 2

Epoxy-a-lapachone in nanosystem: a prototype drug for leishmaniasis assessed in the binomial BALB/c - Leishmania (Leishmania) amazonensis

Peixoto, J. F., Gonçalves-Oliveira, L. F., Dias-Lopes, G., Souza‐Silva, F., & Alves, C. R. (2024) · Memórias do Instituto Oswaldo Cruz · doi:10.1590/0074-02760240115 · Cited by 2

Development of benzofuran-derived sulfamates as dual aromatase-steroid sulfatase inhibitors (DASIs): design, synthesis and biological evaluation

Eissa, A. G., Gozzi, F., Aloqab, O., Parrish, C. E., Mohamed, N., Shiali, I., Al-Baldawi, H., Foster, P., & Simons, C. (2025) · RSC Medicinal Chemistry · doi:10.1039/d4md00795f · Cited by 2

First in class pyrrolo[2,3‐d]pyrimidine derivatives fused to fluorobenzylpiperidines as dual ligands of acetylcholinesterase and histamine H3 receptor

Añazco, T., Werner, T., Torres, M. J., Hornos‐Carneiro, M. F., Fernández, J., Živković, A., Salas, C. O., Castro‐Álvarez, A., Gutiérrez, M., Stark, H., et al. (2025) · Archiv der Pharmazie · doi:10.1002/ardp.202400387 · Cited by 2

Thieno[2,3-b]pyridines as a Novel Strategy Against Cervical Cancer: Mechanistic Insights and Therapeutic Potential

Botić, M. Č., Marijan, S., Radan, M., Novak, I., Glumac, M., Pilkington, L. I., Odak, Z., Barker, D. L. A., Reynisson, J., & Čulić, V. Č. (2025) · International Journal of Molecular Sciences · doi:10.3390/ijms26062651 · Cited by 2

Antimicrobial and Anti-Oxidative Activities of 12-Arylbenzoacridines

Wungsintaweekul, B., Abe, K., Koga, R., Katakura, Y., & Torikai, K. (2020) · Indonesian Journal of Chemistry · doi:10.22146/ijc.53411 · Cited by 2

Magic bullets: Drug repositioning and drug combinations

Yella, J., & Jegga, A. G. (2021) · Elsevier eBooks · doi:10.1016/b978-0-12-820472-6.00116-x · Cited by 2

Structure‐Based Drug Design

Ferreira, L. L. G., & Andricopulo, A. D. (2021) · Wiley eBooks · doi:10.1002/0471266949.bmc141.pub2 · Cited by 2

Benzimidazoles: From Antiproliferative to Multitargeted Anticancer Agents

Najajreh, Y. (2019) · IntechOpen eBooks · doi:10.5772/intechopen.86249 · Cited by 1

Weaponizing the proteasome to overcome antimalarial drug resistance

Xiao, Z., Gray, J. L., & Tate, E. W. (2023) · Cell chemical biology · doi:10.1016/j.chembiol.2023.04.012 · Cited by 1

Synthesis of eugenol esters derivatives as breast cancer drugs

Pangesti, D. P., Az-Zahra, N. F., Warsito, W., & Masruri, M. (2024) · AIP conference proceedings · doi:10.1063/5.0194082 · Cited by 1

Screening Multitarget Anticancer Compounds from Salicylic Acid Derivatives: (Without and with Amino Acid Linkage) by In Silico Docking

Warsito, W., Masruri, M., Murlistyarini, S., Pangesti, D. P., & Azhar, A. Z. (2024) · Engineering headway · doi:10.4028/p-svkm5p · Cited by 1

Stepwise Structural Simplification of the Dihydroxyanthraquinone Moiety of a Multitarget Rhein-Based Anti-Alzheimer Lead to Improve Drug Metabolism and Pharmacokinetic Properties

Pont, C., Sampietro, A., Pérez-Areales, F. J., Cristiano, N., Albalat, A., Pérez, B., Bartolini, M., Simone, A. D., Andrisano, V., Barenys, M., et al. (2024) · Pharmaceutics · doi:10.3390/pharmaceutics16080982 · Cited by 1

Virtual Screening Approaches to Identify Promising Multitarget-Directed Ligands for the Treatment of Autism Spectrum Disorder

Jończyk, J., Przybylska, K., Staszewski, M., Godyń, J., Werner, T., Stefaniak, M., Stark, H., Walczyński, K., & Bajda, M. (2024) · Molecules · doi:10.3390/molecules29225271 · Cited by 1

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

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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