AnyoLabs / iScoreLinks
Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https://doi.org/10.1101/2024.04.02.587723).
☆17Updated last year
Alternatives and similar repositories for iScore
Users that are interested in iScore are comparing it to the libraries listed below
Sorting:
- ☆20Updated 8 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Updated 8 months ago
- ☆13Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- ☆27Updated 11 months ago
- ML-guided visual inspection for molecular docking☆21Updated 8 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆17Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆12Updated last year
- ☆18Updated last year
- ☆11Updated 4 years ago
- ☆54Updated 9 months ago
- Contributed and additional nodes for maize☆21Updated 3 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- ☆28Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Updated last month
- ☆13Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆17Updated last month
- ☆41Updated 3 weeks ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆40Updated 6 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago