CompPharmBasel

Computational Pharmacy Group at the University of Basel headed by Prof. Markus A. Lill #CompChem #DrugDiscovery #Chemistry #Simulation

[CompPharmBasel @CompBasel]

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

[CompPharmBasel @CompBasel]

Our most recent published article in #JCIM :
Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds https://t.co/6Z4LUTnhR7
#CompChem #Chemistry #Androgens

[Communications Chemistry @CommsChem]

.@CompBasel and colleagues trained a neural network to generate thermodynamic hydration data based only on static protein structure data. https://t.co/CXeCEqPKpc

[CompPharmBasel @CompBasel]

Recent paper by our lab!
#Cheminformatics #CompChem #Water
Instantaneous generation of protein hydration properties from static structures https://t.co/MRFXg4AogL

[CompPharmBasel @CompBasel]

New paper by our lab!
#CompChem #metabolism
Conformational Landscape of Cytochrome P450 Reductase Interactions https://t.co/Xp9wceo2aQ via @MDPIOpenAccess

[CompPharmBasel @CompBasel]

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

[CompPharmBasel @CompBasel]

New paper from our lab!

Conformational Changes of Thyroid Receptors in Response to Antagonists https://t.co/xCoxYmEHBP

[André Fischer @AndrFischer20]

Proud to share an article regarding conformational changes in thyroid hormone receptors upon antagonist binding #CompChem
https://t.co/BiYhttWIm3

[CompPharmBasel @CompBasel]

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

[CompPharmBasel @CompBasel]

Our new preprint: Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 687 Million Compounds https://t.co/PHtiqdmiqm via @figshare #COVID19 #Covid_19 #CompChem #Chemistry #Science

[Communications Chemistry @CommsChem]

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

[CompPharmBasel @CompBasel]

#IJMS_MDPI #CompPharm #CompChem #Oncology #DrugDesign #Allosteric
Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity @MDPIOpenAccess https://t.co/waQshJksAJ

[CompPharmBasel @CompBasel]

#SciReports #CompPharm #CompChem #Cytochrome
Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution
https://t.co/viXWDRLdx9