CompPharmBasel @CompBasel
Computational Pharmacy Group at the University of Basel headed by Prof. Markus A. Lill #CompChem #DrugDiscovery #Chemistry #Simulation Basel Joined October 2019-
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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
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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
CompPharmBasel retweeted
.@CompBasel and colleagues trained a neural network to generate thermodynamic hydration data based only on static protein structure data. go.nature.com/379JWFL
Recent paper by our lab! #Cheminformatics #CompChem #Water Instantaneous generation of protein hydration properties from static structures disq.us/t/3tg04je
New paper by our lab! #CompChem #metabolism Conformational Landscape of Cytochrome P450 Reductase Interactions mdpi.com/968046 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 pubs.acs.org/doi/10.1021/ac…
New paper from our lab! Conformational Changes of Thyroid Receptors in Response to Antagonists pubs.acs.org/doi/10.1021/ac…
CompPharmBasel retweeted
Proud to share an article regarding conformational changes in thyroid hormone receptors upon antagonist binding #CompChem pubs.acs.org/doi/10.1021/ac…
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
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
CompPharmBasel retweeted
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 nature.com/articles/s4200…
#IJMS_MDPI #CompPharm #CompChem #Oncology #DrugDesign #Allosteric Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity @MDPIOpenAccess mdpi.com/617360
#SciReports #CompPharm #CompChem #Cytochrome Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution disq.us/t/3jkhjcq
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