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3ddpd

A repository to generate 3D dynamic protein descriptors (3DDPDs) from molecular dynamics (MS) simulations for proteochemometric (PCM) modelling

bindingtype

A python package to annotate Class A GPCR or Kinase binding types

boo-2023

A collection of introductory materials for BOO students of 2023

boo-2024

A collection of introductory materials for BOO students of 2024

calcamp

Toolbox to predict antimicrobial activity of peptides

chembl_variants

drugex

De Novo Drug Design with RNNs and Transformers

gbmt-splits

A tool to create well-balanced data splits for multi-task learning

genui

The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

genui-docker

A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.

genui-gui

GenUI frontend application. It provides a GUI to the GenUI REST API web services.

kinase-modelling

netpredictions

Code used in the NET manuscript submitted by Brandon J. Bongers And Huub J. Sijben.

papyrus-scaffold-visualizer

Visualization of chemical space for QSPRPred data sets and models.

papyrus-scripts

pcmol

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

prodec

qsp-bench

Example repository for benchmarking of QSAR models with QSPRpred.

qsprpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

smiles-corrector

ulla2023-leiden

ulla2023_workshop-leiden

ULLA 2023 QSAR modelling workshop