A meticulously curated resource list focused on computational methods for drug discovery.
☆132Jul 16, 2026Updated last week
Alternatives and similar repositories for awesome-drug-discovery
Users that are interested in awesome-drug-discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months ago
- ☆19Feb 27, 2026Updated 5 months ago
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- ☆51Jun 15, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆93Jun 3, 2025Updated last year
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated 3 weeks ago
- Ligand-Protein Interaction Mapping☆81Mar 31, 2026Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Updated this week
- Cheminformatics package from the Miranda-Quintana group☆22Jun 20, 2026Updated last month
- Implementations of different GNNs from scratch for chemists☆175May 14, 2026Updated 2 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆22Apr 23, 2025Updated last year
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆125Updated this week
- Generate Simple Pharmacophore Models with RDKit☆49Mar 10, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Practical Cheminformatics Tutorials☆1,285May 2, 2026Updated 2 months ago
- CheMeleon Descriptor-based Foundation Model☆142Updated this week
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆53Jun 23, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated last month
- A toolbox for Alphafold-related workflows☆22Jul 9, 2026Updated 2 weeks ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 8 months ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 3 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- PyChem-Pro: 100% Python API, fast, flexible & programmable molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics l…☆256Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Computational Chemistry☆27Jul 11, 2025Updated last year
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated 2 years ago
- Recursive LLMs for Retrosynthesis☆27Updated this week
- Cheminformatic extension for SQLAlchemy☆18May 30, 2026Updated last month
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated 3 weeks ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- ☆24Aug 18, 2025Updated 11 months ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆108Jun 10, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions (KDD'25 research track accepted)☆17Aug 6, 2025Updated 11 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆167Sep 9, 2025Updated 10 months ago
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 3 months ago
- The official repository of Uni-pKa☆112Apr 1, 2025Updated last year
- Elaborate Tutorial for Teaching Molecular Dynamics directed to university students in their graduate program. The course is designed to b…☆43Sep 11, 2025Updated 10 months ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆81Dec 30, 2024Updated last year
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆21Mar 28, 2025Updated last year