keiradams / SQUID
Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
☆57Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for SQUID
- ☆56Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆62Updated 4 months ago
- ☆32Updated last year
- Thompson Sampling☆55Updated last week
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- ☆18Updated 4 months ago
- ☆50Updated 11 months ago
- Kinase-focused fragment library☆64Updated last week
- pythonic interface to virtual screening software☆86Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- ☆77Updated 8 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 3 weeks ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- ☆15Updated 8 months ago
- ☆32Updated 9 months ago
- Diffusion model based protein-ligand flexible docking method☆92Updated 3 weeks ago
- 3D_Molecular_Generation☆80Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- ☆71Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Fragment-based Molecular Expansion☆18Updated 10 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated last month
- Open-source tool for synthons-based library design.☆69Updated last year
- ☆71Updated 9 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆53Updated 3 years ago