karanicolaslab / PROTAC_ternaryLinks
☆19Updated 3 years ago
Alternatives and similar repositories for PROTAC_ternary
Users that are interested in PROTAC_ternary are comparing it to the libraries listed below
Sorting:
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last month
- ☆33Updated 3 years ago
- ☆50Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Code used in paper for G-loop mining.☆16Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- De novo drug design with deep interactome learning☆36Updated last month
- Computational Chemistry Workflows☆54Updated 3 years ago
- Pocket dynamics analysis tool☆15Updated 3 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 3 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- ☆27Updated 2 years ago
- Code used to mine surfaces.☆20Updated 5 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆36Updated 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- ☆17Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- ☆56Updated 2 years ago
- ☆29Updated last year
- ☆27Updated 2 years ago
- ☆20Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year