drorlab / combind
Integrated physics-based and ligand-based modeling.
β62Updated 2 years ago
Alternatives and similar repositories for combind:
Users that are interested in combind are comparing it to the libraries listed below
- β56Updated 2 years ago
- pythonic interface to virtual screening softwareβ86Updated 2 years ago
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ61Updated last month
- The graph-convolutional neural network for pka predictionβ77Updated last year
- β55Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]β63Updated 2 weeks ago
- β38Updated last year
- The official repository of Uni-pKaβ58Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"β24Updated last year
- β32Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMMβ84Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"β63Updated 4 months ago
- β45Updated 4 years ago
- The public versioβ52Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictioβ¦β44Updated last year
- β79Updated last year
- Thompson Samplingβ66Updated 3 weeks ago
- β68Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.β42Updated 3 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptidesβ21Updated last week
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.β54Updated last year
- β22Updated 8 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.β49Updated 4 years ago
- β40Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamicsβ17Updated last year
- Kinase-focused fragment libraryβ65Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.β66Updated 3 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.β42Updated 10 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.β31Updated last year
- 3D_Molecular_Generationβ87Updated 5 months ago