keiradams / SQUID
Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
☆57Updated last month
Alternatives and similar repositories for SQUID:
Users that are interested in SQUID are comparing it to the libraries listed below
- ☆56Updated last year
- The graph-convolutional neural network for pka prediction☆72Updated last year
- Thompson Sampling☆55Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 11 months ago
- ☆32Updated last year
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆21Updated 7 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆63Updated last month
- pythonic interface to virtual screening software☆86Updated last year
- ☆56Updated 10 months ago
- ☆70Updated 5 months ago
- ☆73Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆44Updated 2 weeks ago
- Kinase-focused fragment library☆64Updated this week
- ☆55Updated last year
- Fragment-based Molecular Expansion☆18Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆46Updated 2 months ago
- The official repository of Uni-pKa☆43Updated last month
- ☆34Updated 2 weeks ago
- ☆78Updated 11 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆33Updated 3 weeks ago
- Pose checks for 3D Structure-based Drug Design methods☆78Updated 2 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆23Updated 10 months ago
- ☆77Updated 11 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated 11 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆48Updated last week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆42Updated last year