yydiao1025 / MacFragLinks
☆26Updated 2 years ago
Alternatives and similar repositories for MacFrag
Users that are interested in MacFrag are comparing it to the libraries listed below
Sorting:
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆17Updated 2 years ago
- ☆47Updated last month
- Code used to mine surfaces.☆15Updated 4 months ago
- ☆20Updated 2 years ago
- ☆22Updated 10 months ago
- ☆14Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- ☆16Updated 11 months ago
- ☆56Updated last year
- ☆26Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆26Updated 5 years ago
- ☆25Updated 11 months ago
- ☆27Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- ☆57Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated 2 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- ☆27Updated 5 months ago