📐 Symmetry-corrected RMSD in Python

Molecular Generation by Fast Assembly of SMILES Fragments

A python package for computer-aid drug design.

好的CADD教程，资源总结

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

The one model for genesis of peptide ligands

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

https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/

Reference implementation of the Vanishing Ranking Kernels (VRK) method

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

Add two complex numbers.

A short notebook with a similarity based virtual screening example.

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.

Drug Discovery Methods | Drug Designing Pipelines

Add two single-precision complex floating-point numbers.

solvent thermodynamics in the binding site

Python script providing summary of CADD scores conditioned on several options

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