Molecular Informatics Vienna

CDPKit

The Chemical Data Processing Toolkit

apo2ph4

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

commonHitsApproach

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

FAME.AL

Active learning for sites of metabolism prediction

GRAIL-Scripts

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

phantomdragon

phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

acm-hamburg-legacy

CDPKit-Doc

Repository hosting the online CDPKit documentation

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

Splits processing jobs into smaller chunks for NERDD Kafka services

nerdd-module

Base package to create NERDD modules

software-development

The public wiki for the Molecular Informatics group at the University of Vienna

CDPKit-Utils

CADD utility scripts based on CDPKit

cypstrate

CYPstrate: Prediction of Cytochrome P450 substrates

nerdd-kafka

Run a NERDD module as a Kafka service