durrantlab / deepfrag
DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to the receptor. The DeepFrag web application is also a useful tool for teaching students about medicinal chemistry and lead optimization.
☆24Updated last year
Alternatives and similar repositories for deepfrag:
Users that are interested in deepfrag are comparing it to the libraries listed below
- ☆16Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆58Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆39Updated 2 weeks ago
- ☆16Updated 9 months ago
- A universal structure-directed lead optimization☆36Updated 3 weeks ago
- ☆26Updated 2 years ago
- ☆18Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- Pocket dynamics analysis tool☆12Updated this week
- ☆58Updated last year
- ☆39Updated 9 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆51Updated this week
- ☆18Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated 3 weeks ago
- ☆56Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆28Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆11Updated 2 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- ☆31Updated 3 weeks ago
- ☆14Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated this week