#SciReports #CompPharm #CompChem #Cytochrome Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution disq.us/t/3jkhjcq

#IJMS_MDPI #CompPharm #CompChem #Oncology #DrugDesign #Allosteric Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity MDPI mdpi.com/617360

Researchers from CompPharmBasel use density maps for hydration site occupancy to train a convolutional neural network in order to predict protein-ligand binding more accurately compared to common scoring functions nature.com/articles/s4200…

Our new preprint: Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 687 Million Compounds doi.org/10.26434/chemr… via Figshare #COVID19 #Covid_19 #CompChem #Chemistry #Science

We are happy to share our newest publication regarding Coronavirus Protease inhibitors. Find out how, for example, natural compounds might lower viral replication. mdpi.com/1422-0067/21/1… #CompChem #COVID19 #coronavirus

.CompPharmBasel and colleagues trained a neural network to generate thermodynamic hydration data based only on static protein structure data. go.nature.com/379JWFL

New paper from our lab! Conformational Changes of Thyroid Receptors in Response to Antagonists pubs.acs.org/doi/10.1021/ac…

Recent study of our lab regarding CYP2D6 allelic variants! #CompChem #Chemistry #Metabolism Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations pubs.acs.org/doi/10.1021/ac…

New paper by our lab! #CompChem #metabolism Conformational Landscape of Cytochrome P450 Reductase Interactions mdpi.com/968046 via MDPI

Recent paper by our lab! #Cheminformatics #CompChem #Water Instantaneous generation of protein hydration properties from static structures disq.us/t/3tg04je

Our most recent published article in #JCIM : Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds pubs.acs.org/doi/10.1021/ac… #CompChem #Chemistry #Androgens

We are pleased to announce our newest publication: Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results pubs.acs.org/doi/10.1021/ac… #CompChem #MedChem #CADD