coleygroup / shepherdLinks
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
☆68Updated 2 weeks ago
Alternatives and similar repositories for shepherd
Users that are interested in shepherd are comparing it to the libraries listed below
Sorting:
- ☆32Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 6 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆57Updated 2 years ago
- ☆47Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆45Updated 4 months ago
- ☆43Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆23Updated last week
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- The public versio☆58Updated last year
- The official repository of Uni-pKa☆62Updated 2 months ago
- ☆40Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Thompson Sampling☆69Updated last month
- ☆27Updated last year
- ☆80Updated 10 months ago
- ☆68Updated 11 months ago
- ☆40Updated 3 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆48Updated 2 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆43Updated this week
- Machine learning accelerated docking screens☆54Updated 5 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆56Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago