RoucairolMilo / DrugSynthMCView external linksLinks
☆12Oct 9, 2024Updated last year
Alternatives and similar repositories for DrugSynthMC
Users that are interested in DrugSynthMC are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago
- ☆11Aug 13, 2025Updated 6 months ago
- ☆41Mar 26, 2025Updated 10 months ago
- ☆13May 15, 2024Updated last year
- Pocket dynamics analysis tool☆17May 8, 2025Updated 9 months ago
- ☆16Apr 10, 2024Updated last year
- ☆18Jul 14, 2024Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- When you face some problem in drug discovery, just delete☆12Aug 3, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- ☆12Apr 8, 2025Updated 10 months ago
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆20Aug 5, 2025Updated 6 months ago
- The MULTICOM4 protein structure prediction system developed by the Bioinformatics and Machine Learning Lab at the University of Missouri …☆16Nov 27, 2025Updated 2 months ago
- ☆13Apr 15, 2024Updated last year
- ☆13Jan 30, 2025Updated last year
- p-IgGen: A Generative Paired Antibody Language Model☆13May 6, 2025Updated 9 months ago
- ☆21Jan 6, 2026Updated last month
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆81Jan 8, 2025Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆54May 9, 2025Updated 9 months ago
- Fully automated high-throughput MD pipeline☆88Updated this week
- ☆11Oct 14, 2023Updated 2 years ago
- ☆12Jul 24, 2025Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆51Nov 5, 2025Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 8 months ago
- [Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design☆96Nov 30, 2024Updated last year
- SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mecha…☆30Jan 16, 2025Updated last year
- Antibody Langauge Ensemble Fusion - fuses antibody structural ensemble and language representation for property prediction☆13Apr 23, 2024Updated last year
- An accurate and universal protein-small molecule batch docking solution using Autodock Vina☆16Nov 20, 2024Updated last year
- few-shot compound activity regression☆13Aug 19, 2024Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 5 months ago