☆86Dec 4, 2021Updated 4 years ago
Alternatives and similar repositories for V-SYNTHES
Users that are interested in V-SYNTHES are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Dec 29, 2022Updated 3 years ago
- ☆20Jul 3, 2024Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- VirtualFlow for Ligand Preparation☆64Aug 31, 2025Updated last year
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated last year
- ☆33Feb 27, 2026Updated 6 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆182Jul 28, 2026Updated last month
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- ☆10Feb 18, 2020Updated 6 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- 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.
- ☆20Nov 12, 2024Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago
- ☆32Jan 27, 2024Updated 2 years ago
- Official repository for the Deep Docking protocol☆131Nov 30, 2023Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 3 years ago
- ☆56Nov 24, 2022Updated 3 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years 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.
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆103Jun 24, 2026Updated 2 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- ☆51Oct 8, 2020Updated 5 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- ☆21May 28, 2025Updated last year
- ☆15Apr 14, 2023Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆20Dec 2, 2025Updated 9 months ago
- ☆14May 15, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆17Sep 4, 2023Updated 2 years ago
- ☆66Feb 16, 2021Updated 5 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆407Nov 16, 2023Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago