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Structural Requirements for Eszopiclone and Zolpidem Binding to the γ-Aminobutyric Acid Type-A (GABA A ) Receptor Are Different

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A Nonsense Mutation in a Cinnamyl Alcohol Dehydrogenase Gene Is Responsible for the Sorghum brown midrib6 Phenotype

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Optimization of the In-Silico-Designed Kemp Eliminase KE70 by Computational Design and Directed Evolution

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Catalytic Versatility and Backups in Enzyme Active Sites: The Case of Serum Paraoxonase 1

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Targeting colon cancer stem cells using a new curcumin analogue, GO-Y030

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The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery

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Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review

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In silico selection of RNA aptamers

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Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations

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Identification of a Binding Motif in the S5 Helix That Confers Cholesterol Sensitivity to the TRPV1 Ion Channel

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Selection of Evodiamine as a Novel Topoisomerase I Inhibitor by Structure-Based Virtual Screening and Hit Optimization of Evodiamine Derivatives as Antitumor Agents

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Modulation of DNA Methylation by a Sesquiterpene Lactone Parthenolide

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A Structure-Activity Study of Antibacterial Diterpenoids

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Ribonucleotide reductase inhibition by metal complexes of Triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone): A combined experimental and theoretical study

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Antidiabetic activity of some pentacyclic acid triterpenoids, role of PTP–1B: In vitro, in silico, and in vivo approaches

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Improving accuracy and efficiency of blind protein‐ligand docking by focusing on predicted binding sites

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Differential Roles for VviGST1, VviGST3, and VviGST4 in Proanthocyanidin and Anthocyanin Transport in Vitis vinífera

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Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

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Insights into the Binding of Phenyltiocarbamide (PTC) Agonist to Its Target Human TAS2R38 Bitter Receptor

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Design, synthesis and molecular modeling of pyrazole–quinoline–pyridine hybrids as a new class of antimicrobial and anticancer agents

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Detection of the TCDD Binding-Fingerprint within the Ah Receptor Ligand Binding Domain by Structurally Driven Mutagenesis and Functional Analysis

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AutoSite: an automated approach for pseudo-ligands prediction—from ligand-binding sites identification to predicting key ligand atoms

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Carborane Clusters in Computational Drug Design: A Comparative Docking Evaluation Using AutoDock, FlexX, Glide, and Surflex

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In silico molecular docking in DNA aptamer development

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Abscisic Acid Regulates Inflammation via Ligand-binding Domain-independent Activation of Peroxisome Proliferator-activated Receptor γ

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Binding Estimation after Refinement, a New Automated Procedure for the Refinement and Rescoring of Docked Ligands in Virtual Screening

Rastelli, G., Degliesposti, G., Río, A. D., & Sgobba, M. (2009) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2009.00780.x · Cited by 118

CSM-lig: a web server for assessing and comparing protein-small molecule affinities

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Sampling protein motion and solvent effect during ligand binding

Limongelli, V., Marinelli, L., Cosconati, S., Motta, C. L., Sartini, S., Mugnaini, L., Settimo, F. D., Novellino, E., & Parrinello, M. (2012) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1112181108 · Cited by 115

Mechanistic Insights into Xenon Inhibition of NMDA Receptors from MD Simulations

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Software News and Update A Semiempirical Free Energy Force Field with Charge-Based Desolvation

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Software News and Update A Semiempirical Free Energy Force Field

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Molecular docking, estimating free energies of binding, and AutoDock's semi-empirical force field

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Simplified AutoDock force field for hydrated binding sites

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A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand Docking

Forli, S., & Olson, A. J. (2012) · Journal of Medicinal Chemistry · doi:10.1021/jm2005145 · Cited by 290