📐 Symmetry-corrected RMSD in Python

• UpdatedNov 18, 2024
• Python

Molecular Generation by Fast Assembly of SMILES Fragments

• UpdatedOct 31, 2024
• OCaml

A python package for computer-aid drug design.

• UpdatedSep 14, 2024
• Python

好的CADD教程，资源总结

• UpdatedApr 8, 2024

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

• UpdatedJan 21, 2025
• Python

The one model for genesis of peptide ligands

• UpdatedOct 24, 2022

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

• UpdatedNov 28, 2023
• OCaml

https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/ focusing on ai, gnn, drug, Virtual Screening, Journals.

• UpdatedMar 9, 2020

Reference implementation of the Vanishing Ranking Kernels (VRK) method

• UpdatedJan 5, 2023
• OCaml

• UpdatedSep 13, 2021
• R

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

• UpdatedMar 11, 2022
• Python

• UpdatedMay 29, 2022
• Jupyter Notebook

Add two complex numbers.

• UpdatedJul 17, 2024
• Python

A short notebook with a similarity based virtual screening example.

• UpdatedMar 20, 2024
• Jupyter Notebook

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.

• UpdatedNov 25, 2024
• Jupyter Notebook

Drug Discovery Methods | Drug Designing Pipelines

• UpdatedNov 13, 2024
• Jupyter Notebook

Add two single-precision complex floating-point numbers.

• UpdatedMar 15, 2025
• Python

solvent thermodynamics in the binding site

• UpdatedDec 18, 2024
• Python

Python script providing summary of CADD scores conditioned on several options

• UpdatedSep 27, 2023
• Python

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

• UpdatedJul 3, 2023
• SCSS