huifengzhao / CPSetLinks
☆11Updated last year
Alternatives and similar repositories for CPSet
Users that are interested in CPSet are comparing it to the libraries listed below
Sorting:
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆14Updated last year
- Pocket dynamics analysis tool☆15Updated 2 months ago
- ☆27Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- ☆18Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆69Updated 6 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated 2 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- few-shot compound activity regression☆13Updated 10 months ago
- ☆37Updated last year
- ☆65Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 2 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- ☆42Updated 2 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- ☆40Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 3 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- ☆57Updated last year
- ☆10Updated 5 years ago
- ☆62Updated last year
- ☆48Updated 2 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 2 months ago