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Loss-of-function mutations in ADCY3 cause monogenic severe obesity

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TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction

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A Molecular Docking Approach to Evaluate the Pharmacological Properties of Natural and Synthetic Treatment Candidates for Use against Hypertension

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Synthesizing ginsenoside Rh2 in Saccharomyces cerevisiae cell factory at high-efficiency

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A review on drug repurposing applicable to COVID-19

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Agonist Selectivity and Ion Permeation in the α3β4 Ganglionic Nicotinic Receptor

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A marine microbiome antifungal targets urgent-threat drug-resistant fungi

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Allosteric Modulator Discovery: From Serendipity to Structure-Based Design

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Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes

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Using molecular docking and molecular dynamics to investigate protein-ligand interactions

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Immunoinformatics Approach for Epitope-Based Peptide Vaccine Design and Active Site Prediction against Polyprotein of Emerging Oropouche Virus

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Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies

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Constructing Mesoporous Adsorption Channels and MOF–Polymer Interfaces in Electrospun Composite Fibers for Effective Removal of Emerging Organic Contaminants

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Biochemical and Structural Analysis of Substrate Specificity of a Phenylalanine Ammonia-Lyase

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Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease

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GNINA 1.3: the next increment in molecular docking with deep learning

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COVID-19 Docking Server: a meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19

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Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

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Molecular docking with Gaussian Boson Sampling

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Equivariant 3D-conditional diffusion model for molecular linker design

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A Structural Basis for the Biosynthesis of the Major Chlorogenic Acids Found in Coffee

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Drug nanoclusters formed in confined nano-cages of CD-MOF: dramatic enhancement of solubility and bioavailability of azilsartan

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Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy

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Modulation of Bacterial Multidrug Resistance Efflux Pumps of the Major Facilitator Superfamily

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Two CYP82D Enzymes Function as Flavone Hydroxylases in the Biosynthesis of Root-Specific 4′-Deoxyflavones in Scutellaria baicalensis

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Docking-based inverse virtual screening: methods, applications, and challenges

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Five individual polyphenols as tyrosinase inhibitors: Inhibitory activity, synergistic effect, action mechanism, and molecular docking

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Docking with AutoDock4

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Machine‐learning scoring functions for structure‐based virtual screening

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Synthesis of novel inhibitors of α-glucosidase based on the benzothiazole skeleton containing benzohydrazide moiety and their molecular docking studies

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Multidrug Efflux Pumps from Enterobacteriaceae, Vibrio cholerae and Staphylococcus aureus Bacterial Food Pathogens

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Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition

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Drug Discovery Using Chemical Systems Biology: Weak Inhibition of Multiple Kinases May Contribute to the Anti-Cancer Effect of Nelfinavir

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NMR-based analysis of protein–ligand interactions

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16-membered macrolide antibiotics: a review

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Curcumin Inhibits Tau Aggregation and Disintegrates Preformed Tau Filaments in vitro

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Organoselenium compounds as mimics of selenoproteins and thiol modifier agents

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Lysosomal integral membrane protein-2 (LIMP-2/SCARB2) is involved in lysosomal cholesterol export

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The Role of Gut Microbial β-Glucuronidase in Estrogen Reactivation and Breast Cancer

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Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges

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Ligand and Receptor Dynamics Contribute to the Mechanism of Graded PPARγ Agonism

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Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

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Molecular Docking Characterizes Substrate-Binding Sites and Efflux Modulation Mechanisms within P-Glycoprotein.

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