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).
☆16Updated last year
Alternatives and similar repositories for iScore
Users that are interested in iScore are comparing it to the libraries listed below
Sorting:
- ☆17Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- ☆11Updated last year
- ☆17Updated last year
- ☆17Updated 7 months ago
- ☆12Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆25Updated 7 months ago
- 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 6 months ago
- ☆23Updated this week
- ☆16Updated 11 months ago
- ☆51Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- Consensus pharmacophore for Drug Design☆12Updated last month
- Contributed and additional nodes for maize☆17Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆16Updated 3 months ago
- Examples of MolScore implementations☆11Updated last year
- ☆35Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 6 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 6 months ago
- Screening protocol with AUTODOCK-GPU☆13Updated 2 years ago