The one model for genesis of peptide ligands

Drug Discovery Methods | Drug Designing Pipelines

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.

Add two single-precision complex floating-point numbers.

Reference implementation of the Vanishing Ranking Kernels (VRK) method

Python script providing summary of CADD scores conditioned on several options

solvent thermodynamics in the binding site

Add two complex numbers.

A short notebook with a similarity based virtual screening example.

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

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

Add two double-precision complex floating-point numbers.

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

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

📐 Symmetry-corrected RMSD in Python

A python package for computer-aid drug design.

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

好的CADD教程，资源总结