GuoJeff / generative-drug-design-with-experimental-validationLinks
Compilation of literature examples of generative drug design that demonstrate experimental validation
☆43Updated 2 months ago
Alternatives and similar repositories for generative-drug-design-with-experimental-validation
Users that are interested in generative-drug-design-with-experimental-validation are comparing it to the libraries listed below
Sorting:
- Multi-domain Distribution Learning for De Novo Drug Design☆110Updated this week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated this week
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 10 months ago
- BitBIRCH clustering algorithm☆91Updated last month
- ☆68Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆57Updated 3 weeks ago
- ☆28Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆51Updated 7 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆45Updated 9 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆49Updated 2 months ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆21Updated 2 weeks ago
- ☆78Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆52Updated 3 months ago
- ☆91Updated last year
- A benchmark for 3D biomolecular structure prediction models☆64Updated 3 months ago
- ☆55Updated 2 months ago
- The official repository of Uni-pKa☆68Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 10 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 8 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 2 months ago
- A GFlowNet with a chemical synthesis action space.☆86Updated 7 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated last month
- ☆50Updated last month
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆48Updated this week
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆34Updated 10 months ago
- Mordred port in cpp☆50Updated 6 months ago
- Thompson Sampling☆73Updated 3 months ago