sekijima-lab / DiffIntLinks
☆17Updated 4 months ago
Alternatives and similar repositories for DiffInt
Users that are interested in DiffInt are comparing it to the libraries listed below
Sorting:
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- ☆11Updated last year
- ☆17Updated 7 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 6 months ago
- ☆12Updated last year
- ☆25Updated 7 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆13Updated 8 months ago
- ☆17Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆23Updated last week
- ☆51Updated 4 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆22Updated last month
- ☆27Updated last year
- ☆12Updated 2 years ago
- ☆26Updated 2 years ago
- ☆13Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- Code used to mine surfaces.☆22Updated 7 months ago
- Code Space of SynLlama☆26Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- ☆16Updated 2 years ago
- ☆15Updated 2 years ago