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Journal of Computer-Aided Molecular Design|July 8, 2021
A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2Ignacio Lizana, Elena A Uribe, Eduardo J DelgadoJournal of Computer-Aided Molecular Design|June 30, 2021
Binding affinity prediction for binary drug-target interactions using semi-supervised transfer learningBetsabeh Tanoori, Mansoor Zolghadri Jahromi, Eghbal G MansooriJournal of Computer-Aided Molecular Design|June 3, 2021
Exploring aromatic cage flexibility of the histone methyllysine reader protein Spindlin1 and its impact on binding mode prediction: an in silico studyChiara Luise, Dina Robaa, Wolfgang SipplJournal of Computer-Aided Molecular Design|June 28, 2021
Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpyOlivia Teixeira, Pedro Lacerda, Thamires Quadros Froes, et al.Journal of Computer-Aided Molecular Design|March 19, 2020
Characterization of PD-L1 binding sites by a combined FMO/GRID-DRY approachRoberto Paciotti, Mariangela Agamennone, Cecilia Coletti, et al.Journal of Computer-Aided Molecular Design|March 19, 2020
Improving the binding affinity estimations of protein-ligand complexes using machine-learning facilitated force field methodAnjali Soni, Ruchika Bhat, B JayaramJournal of Computer-Aided Molecular Design|March 1, 2020
A Taxicab geometry quantification system to evaluate the performance of in silico methods: a case study on adenosine receptors ligandsKamil J Kuder, Ilona Michalik, Katarzyna Kieć-Kononowicz, et al.Journal of Computer-Aided Molecular Design|January 26, 2020
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theoryNicolas Tielker, Daniel Tomazic, Lukas Eberlein, et al.Journal of Computer-Aided Molecular Design|December 4, 2019
Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120Radhika Vangala, Sree Kanth Sivan, Saikiran Reddy Peddi, et al.Journal of Computer-Aided Molecular Design|September 24, 2020
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte CarloTeresa Danielle Bergazin, Ido Y Ben-Shalom, Nathan M Lim, et al.Pageof 263