keiradams / SQUID
Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
☆63Updated 5 months ago
Alternatives and similar repositories for SQUID
Users that are interested in SQUID are comparing it to the libraries listed below
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆63Updated 3 weeks ago
- ☆56Updated 2 years ago
- ☆40Updated last year
- The official repository of Uni-pKa☆59Updated last month
- ☆32Updated 2 years ago
- Thompson Sampling☆66Updated last week
- ☆79Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆68Updated 10 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
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- ☆27Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- ☆58Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆23Updated 10 months ago
- ☆73Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆31Updated 9 months ago
- ☆86Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 3 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated this week
- Integrated physics-based and ligand-based modeling.☆62Updated 2 years ago
- The public versio☆52Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- 3D_Molecular_Generation☆89Updated 5 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 months ago