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Most-cited papers on Molecular Docking Validation

Ranked by citation count via OpenAlex. Citations update on a rolling basis; list regenerates every 24h.

Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase
2009 · Journal of Chemical Information and Modeling · Hevener, Kirk E., Zhao, Wei, Ball, David M. et al.
624 cited
Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease
2020 · Journal of Biomolecular Structure and Dynamics · Shivanika, C., S., Deepak Kumar, Ragunathan, V. et al.
347 cited
Uncovering the mechanism of resveratrol in the treatment of diabetic kidney disease based on network pharmacology, molecular docking, and experimental validation
2023 · Journal of Translational Medicine · Chen, Shengnan, Li, Bo, Chen, Lei et al.
90 cited
Combining molecular docking and molecular dynamics simulation to discover four novel umami peptides from tuna skeletal myosin with sensory evaluation validation
2023 · Food Chemistry · Zhao, Shuai, Ma, Shuang, Zhang, Yuanyue et al.
87 cited
Synthesis and spectroscopic characterization of diorganotin(<scp>iv</scp>) complexes of N′-(4-hydroxypent-3-en-2-ylidene)isonicotinohydrazide: chemotherapeutic potential validation by in vitro interaction studies with DNA/HSA, DFT, molecular docking and cytotoxic activity
2015 · RSC Advances · Yadav, Shipra, Yousuf, Imtiyaz, Usman, Mohammad et al.
76 cited
Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations
2015 · Journal of Chemical Information and Modeling · Feng, Zhiwei, Pearce, Larry V., Xu, Xiaomeng et al.
74 cited
Antihyperglycemic activity with DPP-IV inhibition of alkaloids from seed extract of Castanospermum australe: Investigation by experimental validation and molecular docking
2012 · Phytomedicine · Bharti, Sudhanshu Kumar, Krishnan, Supriya, Kumar, Amit et al.
70 cited
In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP–AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing
2020 · Journal of Chemical Information and Modeling · Zhao, Wenfeng, Xiong, Muya, Yuan, Xiaojing et al.
68 cited
Molecular Docking of Carbohydrate Ligands to Antibodies: Structural Validation against Crystal Structures
2009 · Journal of Chemical Information and Modeling · Agostino, Mark, Jene, Cassandra, Boyle, Tristan et al.
68 cited
Computational spectroscopic investigations on structural validation with IR and Raman experimental evidence, projection of ultraviolet-visible excitations, natural bond orbital interpretations, and molecular docking studies under the biological investigation on N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl ester
2020 · Chemical Data Collections · Thirunavukkarasu, M., Balaji, G., Muthu, S. et al.
67 cited
Pulsed laser ablated zeolite nanoparticles: A novel nano‐catalyst for the synthesis of 1,8‐dioxo‐octahydroxanthene and <i>N</i>‐aryl‐1,8‐dioxodecahydroacridine with molecular docking validation
2019 · Applied Organometallic Chemistry · Abdelghany, A. M., Menazea, A.A., Abd‐El‐Maksoud, Mansoura A. et al.
60 cited
<i>In vitro</i> anti-TB properties, <i>in silico</i> target validation, molecular docking and dynamics studies of substituted 1,2,4-oxadiazole analogues against <i>Mycobacterium tuberculosis</i>
2021 · Journal of Enzyme Inhibition and Medicinal Chemistry · Deb, Pran Kishore, Al‐Shar’i, Nizar A., Venugopala, Katharigatta N. et al.
58 cited
Deconvoluting the dual hypoglycemic effect of wedelolactone isolated from<i>Wedelia calendulacea</i>: investigation<i>via</i>experimental validation and molecular docking
2018 · RSC Advances · Kumar, Vikas, Sharma, Kalicharan, Ahmed, Bahar et al.
55 cited
Mechanism of Bazhen decoction in the treatment of colorectal cancer based on network pharmacology, molecular docking, and experimental validation
2023 · Frontiers in Immunology · Lu, Shuai, Sun, Xibo, Zhou, Zhongbao et al.
54 cited
Molecular Docking and <i>In Silico</i> Cogitation Validate Mefenamic Acid Prodrugs as Human Cyclooxygenase-2 Inhibitor
2019 · Assay and Drug Development Technologies · Shah, Kamal, Mujwar, Somdutt, Gupta, Jeetendra Kumar et al.
52 cited
Mechanisms of Rhizoma Coptidis against type 2 diabetes mellitus explored by network pharmacology combined with molecular docking and experimental validation
2021 · Scientific Reports · An, Wenrong, Huang, Yanqin, Chen, Shouqiang et al.
51 cited
Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking
2010 · Journal of Molecular Modeling · Sokkar, Pandian, Mohandass, Shylajanaciyar, Ramachandran, Murugesan
47 cited
Network Pharmacology-Based Strategy Combined with Molecular Docking and in vitro Validation Study to Explore the Underlying Mechanism of Huo Luo Xiao Ling Dan in Treating Atherosclerosis
2022 · Drug Design Development and Therapy · Sun, Taoli, Quan, Wenjuan, Peng, Sha et al.
44 cited
Lavendamycin Antitumor Agents: Structure-Based Design, Synthesis, and NAD(P)H:Quinone Oxidoreductase 1 (NQO1) Model Validation with Molecular Docking and Biological Studies
2008 · Journal of Medicinal Chemistry · Hassani, Mary, Cai, Wen, Koelsch, Katherine H. et al.
43 cited
In Silico Molecular Docking and In Vivo Validation with Caenorhabditis elegans to Discover Molecular Initiating Events in Adverse Outcome Pathway Framework: Case Study on Endocrine-Disrupting Chemicals with Estrogen and Androgen Receptors
2019 · International Journal of Molecular Sciences · Jeong, Jaeseong, Kim, Hunbeen, Choi, Jinhee
42 cited
Mining and Validation of Novel Hemp Seed-Derived DPP-IV-Inhibiting Peptides Using a Combination of Multi-omics and Molecular Docking
2023 · Journal of Agricultural and Food Chemistry · Chen, Haihong, Li, Wei, Wang, Yi et al.
39 cited
Modeling the Structural Basis of Human CCR5 Chemokine Receptor Function: From Homology Model Building and Molecular Dynamics Validation to Agonist and Antagonist Docking
2006 · Journal of Chemical Information and Modeling · Fano, Alessandra, Ritchie, David W., Carrieri, Antonio
36 cited
Chemical inhibition of fatty acid synthase: molecular docking analysis and biochemical validation in ocular cancer cells
2010 · Journal of ocular biology, diseases, and informatics · Deepa, P. R., Vandhana, Suryanarayanan, Muthukumaran, S. et al.
35 cited
Elucidating the mechanisms of Buyang Huanwu Decoction in treating chronic cerebral ischemia: A combined approach using network pharmacology, molecular docking, and in vivo validation
2024 · Phytomedicine · Cao, Yue, Yao, Wanmei, Yang, Tao et al.
35 cited
Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins
2021 · Journal of Biomolecular Structure and Dynamics · Joshi, Chinmayi, Chaudhari, Armi M, Joshi, Chaitanya G. et al.
33 cited
A Machine Learning-Based Prediction Platform for P-Glycoprotein Modulators and Its Validation by Molecular Docking
2019 · Cells · Kadioglu, Onat, Efferth, Thomas
33 cited
Cu-mediated synthesis of differentially substituted diazepines as AChE inhibitors; validation through molecular docking and Lipinski’s filter to develop novel anti-neurodegenerative drugs
2019 · Bioorganic & Medicinal Chemistry Letters · Sudhapriya, N., Manikandan, A., Kumar, Manish et al.
33 cited
Deciphering the Glycan Preference of Bacterial Lectins by Glycan Array and Molecular Docking with Validation by Microcalorimetry and Crystallography
2013 · PLoS ONE · Topin, Jérémie, Arnaud, Julie, Sarkar, Anita et al.
31 cited
Design and synthesis of new Zn(II) nalidixic acid–DACH based Topo-II inhibiting molecular entity: Chemotherapeutic potential validated by its in vitro binding profile, pBR322 cleavage activity and molecular docking studies with DNA and RNA molecular targets
2014 · Inorganica Chimica Acta · Arjmand, Farukh, Yousuf, Imtiyaz, Afzal, Mohd et al.
31 cited