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

Experimental Assays: Chemical Properties, Biochemical and Cellular Assays,and In Vivo Evaluations

Serafim, M. S. M., Reis, E. V. D. S., Coelho-dos-Reis, J. G. A., Abrahão, J. S., & O’Donoghue, A. J. (2024) · Computer-aided drug discovery and design · doi:10.1007/978-3-031-76718-0_12 · Cited by 1

Synthesis and Antiproliferative Activity of 4-(1H-Benzimidazol-2-yl)-N-{3-[(pyrimidin-2-yl)amino]phenyl}benzamides as Potential Protein Kinase Inhibitors

Koroleva, E. V., Ermolinskaya, A. L., Ignatovich, Z. V., Panibrat, O. V., Hoang, T., Huynh, T., & Nguyen, T. (2025) · Russian Journal of Organic Chemistry · doi:10.1134/s1070428024604679 · Cited by 1

Fragment-based discovery of dual ligand pharmacophores for lipid-sensing transcription factors for designed polypharmacology

Stiller, T., Duensing-Kropp, S., Marschner, J. A., & Merk, D. (2025) · RSC Medicinal Chemistry · doi:10.1039/d5md00531k · Cited by 1

Evodiamine attenuates silica-induced pulmonary fibrosis via PI3K/AKT pathway suppression: Integrated computational and experimental validation

Qin, Y., Wu, Z., Zhang, W., Zhong, M., Liang, Y., Wu, J., Li, Z., Nong, Q., Huang, Y., Sun, H., et al. (2025) · Biochemical and Biophysical Research Communications · doi:10.1016/j.bbrc.2025.152567 · Cited by 1

The computationally guided design of selective targeters of multiple proteins (STaMPs) as a new opportunity for small molecule drug discovery

Kaiser, T. M. (2025) · Frontiers in Pharmacology · doi:10.3389/fphar.2025.1691119 · Cited by 1

The impact of secondary site interactions on the binding specificity of bitopic dopamine D2/D3 receptor ligands

Egyed, A., Kiss, D. J., Pável, Z., Rajna, K., Gaitonde, S. A., Dubiel, M., Loza, M. I., Szűcs, E., Borbély, É., Hajna, Z., et al. (2025) · European Journal of Medicinal Chemistry Reports · doi:10.1016/j.ejmcr.2025.100302 · Cited by 1

Insights Into the Crosstalk of HIF and Autophagy: Regulation Mechanisms and Therapeutic Potentials in Cancer

Chen, C., Lin, J., Liang, Q., Guo, K., Li, X., Qiu, F., Kang, N., & Zhang, Q. (2026) · Molecular Carcinogenesis · doi:10.1002/mc.70081 · Cited by 1

Mapping ligands for MT1/MT2 and 5-HT2C receptors: Chemotypes, SAR, and polypharmacology

Lepailleur, A., Geslin, D., Giovannini, J., Cuissart, B., Lamotte, J., & Bureau, R. (2026) · Drug Discovery Today · doi:10.1016/j.drudis.2026.104600 · Cited by 1

Harnessing AI to fuse phenotypic signatures for drug target identification: progress in computational modeling

Chen, F., Zhao, R., Han, X., Li, H., & Tang, Z. (2026) · Briefings in Bioinformatics · doi:10.1093/bib/bbag045 · Cited by 1

Computational screening and molecular dynamics reveal curcumin III and taxifolin as potential thyroid receptor modulators for hypothyroidism therapy

Oyinloye, B. E., Adewale, A. I., Adeyemi, S. O., Fajana, O. M., Olusola, O. S., Oyinloye, O. M., Ayeni, A. M., Akawa, A. B., Idowu, O. T., Ibikunle, A. I., et al. (2026) · Frontiers in Endocrinology · doi:10.3389/fendo.2026.1727415 · Cited by 1

Identification of quinolinyl-containing dual soluble epoxide hydrolase/fatty acid amide hydrolase inhibitors with moderate potency towards acetylcholinesterase

Gonzalez, M., West, R. M., Tsang, A., Ocampo, O., Hudson, P. K., & Pecic, S. (2026) · Results in Chemistry · doi:10.1016/j.rechem.2026.103159 · Cited by 1

Discovery of an ITK and TRK kinase inhibitor for the potential topical treatment of atopic dermatitis

Duffen, J., Crouse, K. K., Ji, L., Brault, A. L., Ford, K. K., Brooks, J., Jelinsky, S. A., Li, Y., Shin, J. H., Zhao, Y., et al. (2026) · Nature Communications · doi:10.1038/s41467-026-70000-6 · Cited by 1

Uncovering the anti-inflammatory mechanisms of compound Muniziqi granule against psoriasis by network analysis and experimental evaluation in vivo

Fu, C., Yang, J., 林, 新., Chen, P., Dai, Y., Sun, Y., Dou, X., Wu, Y., & Zhang, S. (2026) · Pathology - Research and Practice · doi:10.1016/j.prp.2026.156484 · Cited by 1

Leveraging multitargeting BChE-MAO B inhibitors against microglia-related neuroinflammation: in vitro biological evaluation, structure-activity relationships, drug-like properties, and X-ray crystal complexes

Rullo, M., Spada, G. L., Brazzolotto, X., Marchese, S., Idrissi, I. G. E., Miciaccia, M., Colella, M., Brea, J. M., Macchia, E., Loza, M. I., et al. (2026) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2026.118961 · Cited by 1

Discovery of new marine fungal secondary metabolites with α-glucosidase inhibitory and antibacterial activities via reverse pharmacophore mapping and molecular dynamics

Shi, Y., Lu, P., Guo, Y., & Liu, L. (2026) · International Journal of Biological Macromolecules · doi:10.1016/j.ijbiomac.2026.153534 · Cited by 1

In vitro anticancer potential of selenocyanate-containing dihydropyrimidinone compounds against glioma

Pizzato, P. R., Scholl, J. N., Piazza, L. S., da Rosa, M. A., Gonçalves, I. L., das Neves, G. M., Eifler-Lima, V. L., Canto, R. F. S., & Figueiró, F. (2025) · Biochemical and Biophysical Research Communications · doi:10.1016/j.bbrc.2025.152523 · Cited by 1

Synthesis of chimeric amides of 2-arilaminopyrimidine series

Ignatovich, Z. V. (2020) · Proceedings of the National Academy of Sciences of Belarus Chemical Series · doi:10.29235/1561-8331-2020-56-2-38-166-180 · Cited by 1

Molecular hybridization based on (−)-epigallocatechin gallate as a new class of antiglycation agents

Jeong, G. H., Park, S., Kim, S. B., Jo, C., & Kim, T. H. (2021) · Bioscience Biotechnology and Biochemistry · doi:10.1093/bbb/zbab020 · Cited by 1

Basics of Polypharmacology

Wang, Z., & Yang, B. (2022) · Springer eBooks · doi:10.1007/978-3-031-04998-9_1 · Cited by 1

Computer-aided drug design-based system pharmacology applications for the treatment of diabetes mellitus

Bibi, S., Hasan, M. M., Hossain, M. S., Khan, M. S., Yousafi, Q., Islam, F., Chopra, H., & Kamal, M. A. (2023) · Elsevier eBooks · doi:10.1016/b978-0-323-99137-7.00002-2 · Cited by 1

Small Molecule Degraders of Protein Tyrosine Phosphatase 1B and T‐Cell Protein Tyrosine Phosphatase for Cancer Immunotherapy

Dong, J., Miao, J., Miao, Y., Qu, Z., Zhang, S., Zhu, P., Wiede, F., Jassim, B. A., Bai, Y., Nguyen, Q. D., et al. (2023) · Angewandte Chemie · doi:10.1002/ange.202303818 · Cited by 1

Synthesis and Biological Evaluation of New Antiseizure Compounds Derived From Valproic Acid

Garofalo, F. M., Sbaraglini, M. L., Barrionuevo, E. M., Peralta, E., Bonifazi, E. L., Talevi, A., & Gavernet, L. (2023) · Future Medicinal Chemistry · doi:10.4155/fmc-2022-0222 · Cited by 1

Putative mechanism of a multivitamin treatment against insulin resistance

Palma-Jacinto, J. A., López‐López, E., Medina‐Franco, J. L., Montero-Ruíz, O., & Roque, I. S. (2024) · Adipocyte · doi:10.1080/21623945.2024.2369777 · Cited by 1

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Exploring Polypharmacology and Molecular Promiscuity

Bajorath, J. (2019) · Journal of Computer Aided Chemistry · doi:10.2751/jcac.20.43

Herbal medicines on the spot: back to the green essentials

Dobrecky, C. B., Lucangioli, S. E., & Wagner, M. L. (2019) · Journal of Analytical & Pharmaceutical Research · doi:10.15406/japlr.2019.08.00321

Advancing antiviral strategies against emerging RNA viruses by phenotypic drug discovery

Tampere, M. (2021) · Figshare

Structure‐Guided Design of G‐Protein‐Coupled Receptor Polypharmacology

Kampen, S., Vo, D. D., Zhang, X., Panel, N., Yang, Y., Jaiteh, M., Matricon, P. G., Svenningsson, P., Brea, J. M., Loza, M. I., et al. (2021) · Angewandte Chemie · doi:10.1002/ange.202101478

Cholinesterase Research

Korábečný, J., & Soukup, O. (2021) · MDPI eBooks · doi:10.3390/books978-3-0365-1797-1

DUAL INHIBITORS OF FATTY ACID AMIDE HYDROLASE AND SOLUBLE EPOXIDE HYDROLASE ENZYMES AS POTENTIAL THERAPEUTICS FOR TREATING PULMONARY FIBROSIS

Wilt, S. (2022) · Zenodo (CERN European Organization for Nuclear Research) · doi:10.5281/zenodo.6578748

Chalcone Derivative B8HA as A Novel Histone Deacetylase and Tubulin Dual-targeting Inhibitors, Inhibits Triple-Negative Breast Cancer Cells ProliferationPreprint

Li, K., Zheng, Q.-L., Qi, S., Xie, Y., & Chen, X. (2022) · Research Square · doi:10.21203/rs.3.rs-1719917/v1

Chalcone Derivative B8HA as A Novel Histone Deacetylase and Tubulin Dual-targeting Inhibitors, Inhibits Triple-Negative Breast Cancer Cells ProliferationPreprint

li, K., Zheng, Q., Qi, S., Xie, Y., & Chen, X. (2022) · Research Square · doi:10.21203/rs.3.rs-1719917/v2

Atenolol oxidation by Zeolite X encapsulated Cu (II)-L complex (L = a Schiff base ligand)Preprint

Hasani, F., Tabatabaee, M., Sharif, M. A., & Mahmoodi, M. (2022) · Research Square · doi:10.21203/rs.3.rs-2356552/v1

Drug discovery: Standing on the shoulders of giants

Miller, S. M., Moos, W. H., Munk, B. H., Munk, S. A., Hart, C. P., & Spellmeyer, D. C. (2023) · Elsevier eBooks · doi:10.1016/b978-0-12-824304-6.00001-8

Study of the anticancer activity of N-(5-methyl-[1,3,4]thiadiazol-2-yl)-propionamide toward human tumor cells in vitro

Finiuk, N. S., Drapak, І., Zimenkovsky, B. S., & Stoika, R. S. (2023) · Biopolymers and Cell · doi:10.7124/bc.000a86

Treatment of pain with dual fatty acid amide hydrolase (FAAH) enzyme and human soluble epoxide hydrolase (sEH) enzyme inhibitors: Interlinking the endocannabinoid system

Kandasamy, R., & Pecic, S. (2023) · Elsevier eBooks · doi:10.1016/b978-0-323-90877-1.00039-5

Synthesis of Unsymmetrically Substituted Succinic Acid Diamides Containing a Pharmacophoric 2-Aminopyrimidine Fragment as Potential Protein Kinase Inhibitors

Koroleva, E. V., Vladimirovna, I. Z., Ermolinskaya, A. L., Siniutsich, J. V., & Panibrat, O. V. (2023) · Russian Journal of Organic Chemistry · doi:10.1134/s107042802312014x

Síntesis de nuevas moléculas multiobjetivo derivadas del ácido valproico con actividad anticonvulsiva

Garofalo, F. M. (2022) · doi:10.35537/10915/163663

Desenvolvimento de derivados de produtos naturais e hits com atividades anti-inflamatória, antinociceptiva e antineoplásica

Brancaglion, G. A. (2022) · doi:10.47749/t/unicamp.2022.1373686

Are Multi-Component Drugs Better in Resolving the Inflammation Compared to the Single-Component Drugs?

Cavallo, C., Hoch, M., & Gupta, S. K. (2024) · Springer eBooks · doi:10.1007/978-981-97-0157-5_10

Identification des interactions médicamenteuses délétères et des variations génomiques structurales entraînant des effets secondaires chez l'homme à l'aide d'outils d'apprentissage automatique

Dafniet, B. (2022) · theses.fr (ABES) · doi:10.70675/48f99dc5zcdf6z42d6zb04az513a7af975d5

Harnessing the Multitarget Approach for Green and Sustainable Drug Discovery

Vlocskó, R. B., & Török, M. (2024) · Elsevier eBooks · doi:10.1016/b978-0-443-15742-4.00103-4

Drug Repurposing and Multi-Target Therapies

Şahin, Ş., Önel, Ö., Kızılay, E. B., & Serçinoğlu, O. (2024) · Elsevier eBooks · doi:10.1016/b978-0-323-95502-7.00238-4

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:10.31857/s0320972524060099

Introduction

Bajorath, J. (2024) · Wiley eBooks · doi:10.1002/9781394182862.ch1

The Role of Polypharmacology in the History of Drug Discovery

Helmstädter, A. (2024) · Wiley eBooks · doi:10.1002/9781394182862.ch15

Thieno[2,3- b ]pyridine compounds potently inhibit prostate cancer growth and motility

Alkheilewi, M., Leach, D. A., Mohr, A., Zwacka, R. M., Laissue, P., Metodiev, M. V., Bevan, C. L., Rensburg, M. V., Pilkington, L. I., Barker, D. L. A., et al. (2025) · Endocrine Oncology · doi:10.1530/eo-24-0082

Chimeric Amides of Substituted Allyl- and Phenylcarboxylic Acids with Pharmacophoric Moieties of Aromatic and Heteroaromatic Rings as Potential Multitarget Protein Kinase Inhibitors: Design, Synthesis, Evaluation of Antitumor Activity, and In Silico Analysis

Koroleva, E. V., Sinyutich, Y. V., Ermolinskaya, A. L., Ignatovich, Z. V., Kornoushenko, Y. V., Panibrat, O. V., Katok, Y. M., & Andrianov, A. M. (2025) · Russian Journal of Bioorganic Chemistry · doi:10.1134/s1068162025601648

Dual-target candidate compounds from a transformer chemical language model contain characteristic structural features

Srinivasan, S., Lamens, A., & Bajorath, J. (2025) · European Journal of Medicinal Chemistry Reports · doi:10.1016/j.ejmcr.2025.100291

Khaya grandifololia exerts multitarget neuroprotective potential against neurodegenerative disorders: In vitro and in silico studies

Ella, F. A., Ambamba, B. D. A., Njayou, F. N., & Moundipa, P. F. (2025) · IBRO Neuroscience Reports · doi:10.1016/j.ibneur.2025.08.007

Many medications affect more than one target in the body – some drug designers are embracing the ‘side effects’ that had been seen as a drawback

Way, G. P. (2022) · The Conversation · doi:10.64628/aai.yy4jmv9g4

Development of Potent and Selective Dual PPARδ/sEH Modulators from an AI-Designed Scaffold

Ge, X., Kasch, T., Lewandowski, M., Weizel, L., Marschner, J. A., Pabel, J., Proschak, E., & Merk, D. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c01915

An Ongoing Search for Multitarget Ligands as Potential Agents for Diabetes Mellitus and Its Long-Term Complications: New Insights into (5-Arylidene-4-oxothiazolidin-3-yl)alkanoic Acid Derivatives

Maccari, R., Ottanà, R., Talagayev, V., Moschini, R., Balestri, F., Felice, F., Iannuccilli, F., Sardelli, G., Sodano, R., Wolber, G., et al. (2025) · Pharmaceuticals · doi:10.3390/ph18121863

Additional file 1 of ProfhEX: AI-based platform for small molecules liability profiling

Lunghini, F., Fava, A., Pisapia, V., Sacco, F., Iaconis, D., & Beccari, A. R. (2024) · Figshare · doi:10.6084/m9.figshare.26596124

NAMPT/HDAC dual-protein degradation mediated by PROTACs using a three-component intracellular self-assembly strategy

Yang, C., Bao, Y., Tang, X., Wei, X., Dong, G., He, S., Wang, W., & Sheng, C. (2026) · Chinese Chemical Letters · doi:10.1016/j.cclet.2026.112582

Mechanisms of resistance to all-trans retinoic acid and use of multi-target-directed ligand to fight against resistance

Duong, L., & Pecic, S. (2026) · Elsevier eBooks · doi:10.1016/b978-0-443-22305-1.00014-x

Substituted Ureas and Their Analogues Containing Cage Fragments: IV. Synthesis of Unsymmetrical N,N′-Disubstituted Bis-ureas and Urea–Thiourea Hybrids

Zapravdina, D. M., Eremeev, K. V., Bynerie, J., Mikhina, E. A., & Бурмистров, В. В. (2026) · Russian Journal of Organic Chemistry · doi:10.1134/s1070428025604522

Conception, synthèse et évaluation de nouveaux composés à dualité d'action agoniste des récepteurs 5-HT4 et antioxydante, d'intérêt thérapeutique pléiotrope dans la maladie d'Alzheimer

Lanthier, C. (2020) · theses.fr (ABES) · doi:10.70675/2c55b4d4z9527z419az9e02z8d47d85e9cf3

Inhibiteurs et chaperons pharmacologiques contre la maladie de Gaucher : d'une approche homomultivalente à hétéromultivalente

Tran, N. M. L. (2022) · theses.fr (ABES) · doi:10.70675/11ba8894z3fc7z42f4zb4a6ze6634e883ec7

Rational design of bioactive molecules for antibiotic purposes

Imbernon, J. R. (2023) · theses.fr (ABES) · doi:10.70675/ff9e5fd3za154z4b07zb082z0544574f7124

Targeting Complexity：Scientific Foundation and Frontiers of Multi-target Drug Discovery

Zhu, K., Wen, X., & Sun, J. (2026) · 中国科学基金 · doi:10.3724/bnsfc-2025.08.05.0004

Unveiling the bactericidal effects of extracts and phytocompounds from Eichhornia crassipes (Mart.) Solms against methicillin-resistant Staphylococcus aureus (MRSA): An in vitro and in silico approach

Rahman, M. M., Simu, S. S., Shahir, N. F., Israt, S., Rafi, N. I., Talukder, M. E. K., Rahman, M. R., Jamal, M. A. H. M., & Akhter, S. (2026) · PLoS ONE · doi:10.1371/journal.pone.0349750

Hybridization of isatin and benzoxazolinone via a diethyl spacer: a new scaffold for breast cancer drug discovery

Chauhan, G., Kumar, S., Pathak, D. P., Kumar, D. P., Rawat, R., Iqbal, A., Dubey, P., Sharma, S., & Neha, K. (2026) · Future Medicinal Chemistry · doi:10.1080/17568919.2026.2684434

Advancing polypharmacology-based drug discovery using deep generative modelsPreprint

Bajorath, J., & Bajorath, J. (2026) · ChemRxiv · doi:10.26434/chemrxiv.15005539/v1

Multiatom Skeletal Editing to Access SeCN-Containing Bicyclo[1.1.1]pentanes with Antitumor Activity

Ma, C., Gao, Y. N., Zhang, X., Zou, J., Ding, Q., & Zhang, Z. (2026) · Organic Letters · doi:10.1021/acs.orglett.6c02589

Advancing polypharmacology-based drug discovery using deep generative modelsPreprint

Bajorath, J. (2026) · ChemRxiv · doi:10.26434/chemrxiv.15005539/v2

Efficient and Accurate Ligand Strain Calculations in Solution with the AIMNet2 Neural Network Potential

Gökcan, H., & Isayev, O. (2026) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.6c02468

Advancing polypharmacology-based drug discovery using deep generative models

Bajorath, J. (2026) · Expert Opinion on Drug Discovery · doi:10.1080/17460441.2026.2707118

Beyond SBDD: Geometric Deep Learning in Polypharmacology and Multi-target Drug DesignPreprint

Han, T., Pan, Z., Ge, W., & Zhao, Q. (2026) · arXiv (Cornell University) · doi:10.48550/arxiv.2607.20550

Design, Synthesis, In Silico ADME, Toxicity Prediction and Molecular Docking Studies of Benzimidazole-Oxadiazole Derivatives for α-Glucosidase and Aldose Reductase Pathways as Potent Anti-Diabetic Agents

Işık, M., Karakaya, A., Çevik, U. A., Necip, A., Duran, H. E., Çi̇ftci̇, B., Özkay, Y., Kaplancıklı, Z. A., & Beydemir, Ş. (2026) · Molecules · doi:10.3390/molecules31152635

Non-covalent dual HDAC6/proteasome inhibitors with anti-multiple myeloma activity

Zhao, Y., Zou, X., Shao, Y., Sun, J., Shi, T., Ke, Y., & Zhuang, R. (2026) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2026.118762

Computationally Generated Plant-Derived Berberine-Based Hybrid Compounds as Potential Dual Binders to Staphylococcus aureus FtsZ/FabI Enzymes: A Ligand-Based Approach

Robles-Romero, J. C., Quintero, J., Lara, K. O., Leyva‐Peralta, M. A., Aguilar-Martínez, M. R., Hernandez-Dominguez, L. E., Palacios‐Can, F. J., Assanga, S. B. I., Razo‐Hernández, R. S., & Galvez-Ruiz, J. C. (2026) · International Journal of Molecular Sciences · doi:10.3390/ijms27157035

Potency Is Only One Objective in the Computational Design of Medicines with Viable Pharmaceutical Futures

Weber, K., Novakova, P., Zhang, L., & Bauer, S. (2024) · Pharmacophore · doi:10.51847/0j4u9devxj

Large-scale virtual screening of 17,967 IMPPAT phytochemicals identifies multiple CDR1 binders and reveals Apigenin-7-O-glucuronide as a putative CDR1-GSC1 dual-target lead against Candida albicans with initial in-vitro evidence

Mundhe, A. K., & Rajkumari, R. (2026) · Frontiers in Cellular and Infection Microbiology · doi:10.3389/fcimb.2026.1940083

Integration of network pharmacology, structure-based pharmacophore modeling, DFT, molecular docking, and molecular dynamics simulations to identify multi-target small molecule inhibitors against Alzheimer’s disease

Onwu, D. O., Oria, R. S., Adekunle, Y. A., Adams, M. D., Ani, O. N., Habiganuchi, A., Tyohemba, T. S., Osioma, E., Popoola, B. M., Bakare, O. S., et al. (2026) · Naunyn-Schmiedeberg s Archives of Pharmacology · doi:10.1007/s00210-026-05824-6

Discovery of Dual PARP/GPX4 Inhibitors for the Treatment of Triple-Negative Breast Cancer

Wang, Z.-A., Li, R.-K., Liu, J.-D., Wang, N., He, C.-Y., Tang, Q.-X., Liu, Y., Zhang, Z.-W., Li, D., & Liu, P. N. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.6c01398

Discovery of novel dual μOR/σ1R ligands as potent analgesics with reduced tolerance liability and improved safety profiles

Luo, M., Miao, Z., 傅, 柯., Liu, Y., Cao, Z., Liu, W., Zhou, H., Liu, J., Guo, D., & Ke, B. (2026) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2026.119379

Synthesis and antibacterial profiling of novel pyrimidine-sulfonyl chlorides: a new class of antimicrobials targeting multidrug-resistant bacterial strains

Mokoena, S., Kushwaha, B., Kushwaha, N. D., Salifu, E. Y., Ike, B. W., Alake, J., Adu, D. K., Kajee, A., Kumar, V., Mandal, S. P., et al. (2026) · RSC Medicinal Chemistry · doi:10.1039/d5md00860c

Molecular Dynamics for Polypharmacology Must Resolve Competing Conformational Basins Across Targets

Kovács, Z., Szabo, K., Nagy, G., & Toth, E. (2026) · International Journal Of Pharmaceutical Research And Allied Sciences · doi:10.51847/jx0hyactjv

Discovery of a Novel Dual Inhibitor Targeting Tubulin and Histone Deacetylase 8 for Treatment of the Ovarian Cancer

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BindingDB Entry 50011400: New series of isoxazole derivatives targeting EGFR-TK: Synthesis, molecular modeling and antitumor evaluation.

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BindingDB (2024) · UC San Diego · doi:10.7270/q2g1650n

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BindingDB (2022) · UC San Diego · doi:10.7270/q20005rj

BindingDB Entry 50012274: Rational design of new multitarget histamine H

BindingDB (2022) · UC San Diego · doi:10.7270/q2p272s9

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BindingDB (2024) · UC San Diego · doi:10.7270/q2zg6xk6

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BindingDB (2023) · UC San Diego · doi:10.7270/q2cf9v25

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BindingDB (2021) · UC San Diego · doi:10.7270/q22v2kfg

BindingDB Entry 50008973: Class 1 PI3K Clinical Candidates and Recent Inhibitor Design Strategies: A Medicinal Chemistry Perspective.

BindingDB (2021) · UC San Diego · doi:10.7270/q29k4fnp

BindingDB Entry 50020142: Designed multiple ligands for the treatment of type 2 diabetes mellitus and its complications: Discovery of (5-arylidene-4-oxo-2-thioxothiazolidin-3-yl)alkanoic acids active as novel dual-targeted PTP1B/AKR1B1 inhibitors.

BindingDB (2024) · UC San Diego · doi:10.7270/q2183c0c

BindingDB Entry 50006855: Design, Synthesis, and Biological Evaluation of 4-Methyl Quinazoline Derivatives as Anticancer Agents Simultaneously Targeting Phosphoinositide 3-Kinases and Histone Deacetylases.

BindingDB (2021) · UC San Diego · doi:10.7270/q2rf5z80

BindingDB Entry 50016411: Molecular design of dual inhibitors of PI3K and potential molecular target of cancer for its treatment: A review.

BindingDB (2023) · UC San Diego · doi:10.7270/q2tt4vzr

BindingDB Entry 50017155: Design, synthesis, and behavioral evaluation of dual-acting compounds as phosphodiesterase type 10A (PDE10A) inhibitors and serotonin ligands targeting neuropsychiatric symptoms in dementia.

BindingDB (2023) · UC San Diego · doi:10.7270/q2tx3kdx

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BindingDB (2023) · UC San Diego · doi:10.7270/q29z98s3

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BindingDB (2021) · UC San Diego · doi:10.7270/q21r6v3g

BindingDB Entry 50020982: New Strategies for Responding to SARS-CoV-2: The Present and Future of Dual-Target Drugs.

BindingDB (2025) · UC San Diego · doi:10.7270/q22v2mqg

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