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Molecular Informatics Vienna's Projects

apo2ph4 icon apo2ph4

A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

cdpkit icon cdpkit

The Chemical Data Processing Toolkit

cdpkit-doc icon cdpkit-doc

Repository hosting the online CDPKit documentation

commonhitsapproach icon commonhitsapproach

Implementation of the common hits approach published in DOI: 10.1021/acs.jcim.6b00674

cypstrate icon cypstrate

CYPstrate: Prediction of Cytochrome P450 substrates

fame.al icon fame.al

Active learning for sites of metabolism prediction

grail-scripts icon grail-scripts

Python scripts implementing the workflow for the calculation of feature interaction and atom density grids

ligand-interaction-maps icon ligand-interaction-maps

Analysis of MD-trajectories of ligand-receptor complexes regarding observable non-bonding interactions between the ligand and the residues of its binding site

nerdd-jobs icon nerdd-jobs

Splits processing jobs into smaller chunks for NERDD Kafka services

phantomdragon icon phantomdragon

phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

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