molML / traversing_chem_spaceLinks
☆27Updated last year
Alternatives and similar repositories for traversing_chem_space
Users that are interested in traversing_chem_space are comparing it to the libraries listed below
Sorting:
- ☆52Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆21Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆47Updated 5 years ago
- ☆27Updated 2 years ago
- Code Space of SynLlama☆37Updated 5 months ago
- ☆25Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆36Updated 5 months ago
- ☆26Updated 2 years ago
- ☆19Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- ☆17Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Contributed and additional nodes for maize☆17Updated last week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆24Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- 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
- ☆17Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆24Updated 2 months ago
- ☆12Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago