Add two single-precision complex floating-point numbers.

Comprehensive molecular dynamics simulations and drug design analysis for PTEN protein: workflows include protein dynamics, binding site detection, ligand screening, and filtering for therapeutic discovery.

Manon Réau, Bonvin Lab, CSB, UU, CNAM, GBCM, NR-DBIND, CADD, drug design, chemoinformatics, Theranalpha, TNF, Nuclear Receptors, negative data, benchmark

Add two double-precision complex floating-point numbers.

Implementation of various cheminformatics structural filters in Julia

Python script providing summary of CADD scores conditioned on several options

Add two complex numbers.

This repo contains ML tutorials for Drug Discovery

A short notebook with a similarity based virtual screening example.

Computer-Aided Drug Design(CADD) : Large-scale Virtual Screening using GNN

Drug Discovery Methods | Drug Designing Pipelines

A collection of cheminformatics datasets

Annotates VCF files with data from public databases such as Ensembl, COSMIC, CiViC, etc.

A Julia cheminformatics library

Julia bindings to Open Babel

Reference implementation of the Vanishing Ranking Kernels (VRK) method

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

The one model for genesis of peptide ligands