shukai1997 / VSDS-VDLinks
benchmarking AI-powered docking methods from the perspective of virtual screening
☆26Updated 9 months ago
Alternatives and similar repositories for VSDS-VD
Users that are interested in VSDS-VD are comparing it to the libraries listed below
Sorting:
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated 9 months ago
- ☆38Updated 3 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆40Updated 5 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 4 months ago
- ☆34Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆16Updated 9 months ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆13Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆39Updated 6 months ago
- ☆49Updated 8 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated last month
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆53Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- ☆51Updated 4 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆30Updated last year
- ☆27Updated 11 months ago
- Modelling protein conformational landscape with Alphafold☆53Updated 3 weeks ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆27Updated 6 months ago
- ☆46Updated 6 months ago
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆40Updated 6 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated last year
- dMaSIF implementation for google colab☆33Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- ☆36Updated 2 months ago
- ☆63Updated 2 weeks ago
- PoseX: A Molecular Docking Benchmark☆49Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year