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Journal of Computer-Aided Molecular Design|May 1, 1997
An automated method for predicting the positions of hydrogen-bonding atoms in binding sitesJ E Mills, T D Perkins, P M DeanJournal of Computer-Aided Molecular Design|August 30, 2021
Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital methodIva Lukac, Paul G Wyatt, Ian H Gilbert, et al.Journal of Computer-Aided Molecular Design|August 18, 2021
Molecular mechanism of thiamine pyrophosphate import into mitochondria: a molecular simulation studyF Van Liefferinge, E-M Krammer, J Waeytens, et al.Journal of Computer-Aided Molecular Design|May 4, 2020
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictionsRaquel Rodríguez-Pérez, Jürgen BajorathJournal of Computer-Aided Molecular Design|July 5, 2015
Ligand- and receptor-based docking with LiBELaHeloisa dos Santos Muniz, Alessandro S NascimentoJournal of Computer-Aided Molecular Design|May 6, 2015
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-DockAnn E Cleves, Ajay N JainJournal of Computer-Aided Molecular Design|July 22, 2015
Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural informationSilvia Paoletta, Davide Sabbadin, Ivar von Kügelgen, et al.Journal of Computer-Aided Molecular Design|July 28, 2016
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data setAndreas Klamt, Frank Eckert, Jens Reinisch, et al.Journal of Computer-Aided Molecular Design|October 27, 2019
A computational study of the molecular basis of antibiotic resistance in a DXR mutantFanny S Krebs, Jérémy Esque, Roland H StoteJournal of Computer-Aided Molecular Design|June 20, 2020
Meta-iPVP: a sequence-based meta-predictor for improving the prediction of phage virion proteins using effective feature representationPhasit Charoenkwan, Chanin Nantasenamat, Md Mehedi Hasan, et al.Pageof 264