Examples of MolScore implementations
☆12May 30, 2024Updated last year
Alternatives and similar repositories for MolScore_examples
Users that are interested in MolScore_examples are comparing it to the libraries listed below
Sorting:
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆18Feb 2, 2026Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆35Mar 8, 2024Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆227Jan 20, 2026Updated 2 months ago
- Predicting PROTAC protein degradation activity via machine learning.☆15Sep 17, 2025Updated 6 months ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆68Nov 6, 2025Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- Language models for drug discovery using torchrl☆115Sep 16, 2025Updated 6 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- ☆10Sep 25, 2019Updated 6 years ago
- A fragment-based molecular assembly toolkit☆43Updated this week
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- ☆14Apr 15, 2024Updated last year
- ☆29Jul 28, 2023Updated 2 years ago
- ☆174Apr 22, 2022Updated 3 years ago
- ☆17Jul 30, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- ☆17Jun 16, 2022Updated 3 years ago
- ☆78Jan 11, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆27Dec 2, 2025Updated 3 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated 11 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago