CompPharmBasel
@CompBasel
Computational Pharmacy Group at the University of Basel headed by Prof. Markus A. Lill #CompChem #DrugDiscovery #Chemistry #Simulation
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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
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
.@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…
pubs.acs.org
Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics...
The xenobiotic metabolizing enzyme CYP2D6 is the P450 cytochrome family member with the highest rate of polymorphism. This causes changes in the enzyme activity and specificity, which can ultimately...
New paper from our lab! Conformational Changes of Thyroid Receptors in Response to Antagonists pubs.acs.org/doi/10.1021/ac…
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
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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