oxpig / DEVELOP
☆55Updated last year
Alternatives and similar repositories for DEVELOP:
Users that are interested in DEVELOP are comparing it to the libraries listed below
- ☆56Updated 2 years ago
- ☆16Updated 2 years ago
- ☆25Updated 5 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- ☆24Updated 9 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆52Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- ☆21Updated 3 years ago
- ☆45Updated 4 years ago
- ☆19Updated 2 years ago
- ☆58Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated last week
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆32Updated 2 years ago
- 3D_Molecular_Generation☆86Updated 4 months ago
- ☆18Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- ☆26Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆37Updated 2 weeks ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- ☆22Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year