biomed-AI / DiffDec
☆29Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for DiffDec
- Automate MD associated calculations☆29Updated 3 weeks ago
- ☆18Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆26Updated last year
- ☆11Updated last year
- ☆18Updated last year
- ☆44Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Weighted Ensemble Data Analysis and Plotting☆19Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆17Updated 3 weeks ago
- ☆18Updated 4 months ago
- Lightweight induced fit docking☆19Updated last year
- ☆24Updated 7 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 3 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆9Updated 6 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆15Updated last week
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆27Updated last week
- Open-source protein-based pharmacophore modeling software☆14Updated 4 months ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- scripts to find PBD structures for cancer driver proteins☆29Updated 8 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆21Updated 9 months ago