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:
- ☆19Updated 7 months ago
- ☆12Updated last year
- ☆13Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- ☆18Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- 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 10 months ago
- ☆53Updated 8 months ago
- ML-guided visual inspection for molecular docking☆21Updated 7 months ago
- ☆26Updated 11 months ago
- ☆11Updated 4 years ago
- ☆35Updated last year
- ☆28Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆25Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- ☆13Updated last year
- ☆55Updated last month
- ☆39Updated 5 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Contributed and additional nodes for maize☆20Updated 2 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Examples of MolScore implementations☆11Updated last year