micahwang / RELATIONLinks
☆17Updated 3 years ago
Alternatives and similar repositories for RELATION
Users that are interested in RELATION are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆56Updated last year
- ☆27Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆61Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- ☆22Updated 2 years ago
- ☆41Updated 9 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ☆29Updated 2 years ago
- ☆25Updated 3 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆43Updated 2 months ago
- ☆26Updated 3 years ago
- ☆53Updated 7 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- ☆22Updated 3 years ago
- ☆28Updated 3 years ago
- ☆17Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- Code used to mine surfaces.☆25Updated 10 months ago
- ☆26Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago