We are pleased to announce our newest publication:
Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results https://t.co/B54WT2UvaZ
#CompChem#MedChem#CADD
Our most recent published article in #JCIM :
Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds https://t.co/6Z4LUTnhR7
#CompChem#Chemistry#Androgens
.@CompBasel and colleagues trained a neural network to generate thermodynamic hydration data based only on static protein structure data. https://t.co/CXeCEqPKpc
Recent paper by our lab!
#Cheminformatics#CompChem#Water
Instantaneous generation of protein hydration properties from static structures https://t.co/MRFXg4AogL
New paper by our lab!
#CompChem#metabolism
Conformational Landscape of Cytochrome P450 Reductase Interactions https://t.co/Xp9wceo2aQ via @MDPIOpenAccess
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 https://t.co/bjgHzIVYVo
We are happy to share our newest publication regarding Coronavirus Protease inhibitors. Find out how, for example, natural compounds might lower viral replication.
https://t.co/LdtECwsNF3
#CompChem#COVID19#coronavirus
Researchers from @CompBasel 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 https://t.co/JspbhIL0Nl