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bbb-models

Developed binary ensemble classifiers to predict the Blood-Brain Barrier (BBB) permeability of small organic compounds. Applied our best models to natural products of marine origin, able to inhibit kinases associated with neurodegenerative disorders.

ccgnet

chemlabs

chemoinformatics

crem

CReM: chemically reasonable mutations framework

d3r

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

del_jtvae

Integration of JTVAE and DEL framework

dockstreamcommunity

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

fragment-ranking

A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results of fragment screens on many diverse targets, this method has been shown to select a set of functionally diverse fragments that can get information more efficiently from new targets.

gentrl-soms

Training GENTRL model with self-organizing map.

gnina

A deep learning framework for molecular docking

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

leishnn

Open source neural network to generate novel molecules adapted from GENTRL

luna

markov-molecular-sampling

mdfptools

opera

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

retrosynthesis

rtmscore

semi-jtvae

Semi-supervised implementation of Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation.

solubility-prediction-with-graph-neural-networks

GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

unifiedmolpretrain

Unified 2D and 3D Pre-Training of Molecular Representations

vsflow