Keywords: molecular design, molecular simulations, deep learning, human DNA, topoisomerase IIα, catalytic inhibitors, anticancer agentsFull text (file, 10,65 MB) This document has more files! More...
Keywords: COVID-19, SARS-CoV-2, free-energy calculations, in silico drug design, virtual screening, inhibitors, 3C-like protease, M$^{pro}$, 3CL$^{pro}$, high-throughput, chemical library design, machine learning, compound prioritisationFull text (file, 6,56 MB) This document has more files! More...
Keywords: K$_V$1.3 channel, design of K$_V$1.3 inhibitors, mitochondrial K$_V$1.3, peptide inhibitors, small-molecule inhibitorsFull text (file, 6,21 MB) This document has more files! More...
Keywords: O-GlcNAcylation, OGT, OGA, OGT inhibitors, posttranslational modifications, computational drug design, virtual screening, ester hydrolysis, metabolic stability.Full text (file, 20,68 MB)
Keywords: O-GlcNAcylation, OGT, OGA, OGT inhibitors, posttranslational, modifications, computational drug design, virtual screening, ester hydrolysis, metabolic stabilityFull text (file, 20,68 MB)