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Journal of Computer-Aided Molecular Design|June 29, 2023
ADis-QSAR: a machine learning model based on biological activity differences of compoundsGyoung Jin Park, Nam Sook KangJournal of Computer-Aided Molecular Design|January 4, 2019
First virtual screening and experimental validation of inhibitors targeting GES-5 carbapenemaseFrancesca Spyrakis, Pierangelo Bellio, Antonio Quotadamo, et al.Journal of Computer-Aided Molecular Design|January 4, 2019
Uncovering abnormal changes in logP after fluorination using molecular dynamics simulationsKai Liu, Hironori KokuboJournal of Computer-Aided Molecular Design|March 15, 2018
Assessing the stability of free-energy perturbation calculations by performing variations in the methodFrancesco Manzoni, Ulf RydeJournal of Computer-Aided Molecular Design|October 1, 1988
Symposium overview. The Shell Conference on Computer-Aided Molecular ModellingG R Hays, D P de BruijnJournal of Computer-Aided Molecular Design|October 1, 1988
Molecular modelling in design of crop protection chemicalsB OdellJournal of Computer-Aided Molecular Design|October 1, 1988
The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniquesJ Weber, P Fluekiger, P Y Morgantini, et al.Journal of Computer-Aided Molecular Design|March 18, 2020
TargetCPP: accurate prediction of cell-penetrating peptides from optimized multi-scale features using gradient boost decision treeMuhammad Arif, Saeed Ahmad, Farman Ali, et al.Journal of Computer-Aided Molecular Design|March 21, 2020
Computational insights into the molecular mechanisms of differentiated allosteric modulation at the mu opioid receptor by structurally similar bitopic modulatorsHuiqun Wang, Bethany A Reinecke, Yan ZhangJournal of Computer-Aided Molecular Design|December 11, 2019
Sequence specificity in DNA-drug intercalation: MD simulation and density functional theory approachesLakshmi Maganti, Dhananjay BhattacharyyaPageof 265