sekijima-lab / DiffIntLinks
☆19Updated 6 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…☆17Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 9 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- ☆52Updated 6 months ago
- ☆25Updated 9 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated 3 months ago
- ☆17Updated last year
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆13Updated 10 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆12Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆44Updated 5 months ago
- ML-guided visual inspection for molecular docking☆20Updated 6 months ago
- Pocket dynamics analysis tool☆16Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Examples of MolScore implementations☆11Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆27Updated 2 years ago
- ☆12Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆26Updated last week
- ☆17Updated 3 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆20Updated last year
- ☆12Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago