oxpig / DEVELOPLinks
☆55Updated last year
Alternatives and similar repositories for DEVELOP
Users that are interested in DEVELOP are comparing it to the libraries listed below
Sorting:
- ☆56Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- ☆17Updated 2 years ago
- ☆25Updated 5 years ago
- ☆40Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆25Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆50Updated 3 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆46Updated 4 years ago
- ☆27Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Ligand bioactivity prediction☆58Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆25Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆37Updated 2 months ago
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 5 months ago
- ☆42Updated 3 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- ☆26Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year