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Journal of Computer-Aided Molecular Design|September 6, 2018
Discovery of novel wee1 inhibitors via structure-based virtual screening and biological evaluationYaping Li, Yinglan Pu, Hui Liu, et al.Journal of Computer-Aided Molecular Design|October 3, 2018
Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary talePhillip S Hudson, Kyungreem Han, H Lee Woodcock, et al.Journal of Computer-Aided Molecular Design|May 12, 2019
On the activation and deactivation pathways of the Lck kinase domain: a computational studyJosephine Alba, Edoardo Milanetti, Marco D'AbramoJournal of Computer-Aided Molecular Design|October 28, 2021
Using diverse potentials and scoring functions for the development of improved machine-learned models for protein-ligand affinity and docking pose predictionOmar N A DemerdashJournal of Computer-Aided Molecular Design|October 29, 2021
Encoding mu-opioid receptor biased agonism with interaction fingerprintsR Bruno Hernández-Alvarado, Abraham Madariaga-Mazón, Fernando Cosme-Vela, et al.Journal of Computer-Aided Molecular Design|July 5, 2019
Extensive benchmark of rDock as a peptide-protein docking toolDaniel Soler, Yvonne Westermaier, Robert SolivaJournal of Computer-Aided Molecular Design|October 19, 2019
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approachesPiero Procacci, Guido GuarnieriJournal of Computer-Aided Molecular Design|September 16, 2018
Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3Xibing He, Viet H Man, Beihong Ji, et al.Journal of Computer-Aided Molecular Design|August 25, 2018
Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challengeTom Dixon, Samuel D Lotz, Alex DicksonJournal of Computer-Aided Molecular Design|August 26, 2018
Detailed potential of mean force studies on host-guest systems from the SAMPL6 challengeLin Frank Song, Nupur Bansal, Zheng Zheng, et al.Pageof 263