drug-protein-interactions

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

CU-UD: text-mining drug and chemical-protein interactions with ensembles of BERT-based models

An algorithm called GIFT to infer the chemogenomic information based on drug-protein interactions

A pipeline to analyse Thermal Protein Profiling (TPP) proteomics experiments. Import tools for multiple proteomics software analyses including DDA, DIA, TMT and LFQ. Visualisation tools allow plotting melting curves at any point in the pipeline. Output data is easily accessed, displayed and exported in a tidy format.

An easy-to-use Deep Learning tool for Polypharmacy Side Effect prediction.

Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1

A deep learning-based framework for drug target binding affinity prediction