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Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parametersJournal of Computer-Aided Molecular Design272 dayssaveRefWorksSFX Info
Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challengeJournal of Computer-Aided Molecular Design281 dayssaveRefWorksSFX Info
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitorsJournal of Computer-Aided Molecular Design282 dayssaveRefWorksSFX Info
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Towards a converged strategy for including microsolvation in reaction mechanism calculationsJournal of Computer-Aided Molecular Design292 dayssaveRefWorksSFX Info
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representationsJournal of Computer-Aided Molecular Design297 dayssaveRefWorksSFX Info
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?Journal of Computer-Aided Molecular Design297 dayssaveRefWorksSFX Info
SAMPL7 blind predictions using nonequilibrium alchemical approachesJournal of Computer-Aided Molecular Design297 dayssaveRefWorksSFX Info
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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculationsJournal of Computer-Aided Molecular Design297 dayssaveRefWorksSFX Info
QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approachJournal of Computer-Aided Molecular Design323 dayssaveRefWorksSFX Info
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Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolonesJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamicsJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulationsJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
Monomer structure fingerprints: an extension of the monomer composition version for peptide databasesJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
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Phenylalkylamines in calcium channels: computational analysis of experimental structuresJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodologyJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scopeJournal of Computer-Aided Molecular Design388 dayssaveRefWorksSFX Info
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation studyJournal of Computer-Aided Molecular Design390 dayssaveRefWorksSFX Info
An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzymeJournal of Computer-Aided Molecular Design427 dayssaveRefWorksSFX Info
Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensemblesJournal of Computer-Aided Molecular Design427 dayssaveRefWorksSFX Info
Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy modelsJournal of Computer-Aided Molecular Design427 dayssaveRefWorksSFX Info
Benchmarking GPCR homology model template selection in combination with de novo loop generationJournal of Computer-Aided Molecular Design427 dayssaveRefWorksSFX Info
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Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H 1Journal of Computer-Aided Molecular Design427 dayssaveRefWorksSFX Info
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