giribio/gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files. https://ift.tt/T3rRZjh giribio May 27, 2022 at 02:56PM

giribio/VSFlow

https://ift.tt/Z0bDRQE giribio May 26, 2022 at 01:26AM

giribio/deepcadd

https://ift.tt/UpFb4Pr giribio May 18, 2022 at 11:37AM

giribio/deeplonge

https://ift.tt/kV7SPdR giribio May 18, 2022 at 11:37AM

giribio/deepaging

https://ift.tt/xqZ3YTp giribio May 18, 2022 at 11:36AM

giribio/codespace

Codespace testing - azure https://ift.tt/yur9OTx giribio May 11, 2022 at 01:22PM

giribio/selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry https://ift.tt/BYm4h0W giribio May 11, 2022 at 11:25AM

giribio/ASKCOS

Software package for computer aided synthesis planning https://ift.tt/LOXW1Vf giribio April 14, 2022 at 05:40PM

Key Research Articles

Trends #research #drugdiscovery #compchem #science #Pharma https://t.co/4V3IZ7Funz

Key Research Articles

Should try this for 3D protein structure exploration, protein-ligand interactions and their analysis... https://t.co/qtqxxVJpRT

Key Research Articles

@ThePSF 's #Python in #KNIME https://t.co/CcnD82AUFQ

Key Research Articles

#DrugDiscovery https://t.co/EAYghdzdAE

Key Research Articles

#medchem https://t.co/sp6FlqXY4W