☆10Apr 20, 2022Updated 3 years ago
Alternatives and similar repositories for fp2bert
Users that are interested in fp2bert are comparing it to the libraries listed below
Sorting:
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆13Nov 10, 2022Updated 3 years ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 3 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- ☆17Apr 5, 2020Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- pre-training BERT with molecular data☆50Oct 13, 2021Updated 4 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 9 months ago
- ☆19Jul 8, 2022Updated 3 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ☆18Feb 2, 2026Updated last month
- ☆14Apr 15, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- ☆24Mar 25, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- A collection of IPython Notebooks on chemoinformatics☆13Mar 29, 2016Updated 9 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- Conditioning diffusion models for scaffolding protein motifs. A repository for my master's dissertation.☆12Dec 10, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- Python-based Informatics Kit for Analysing Chemical Units☆74Feb 18, 2026Updated last month
- ☆42Nov 10, 2020Updated 5 years ago
- Kinase-focused fragment library☆68Jan 28, 2026Updated last month
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆14Apr 16, 2024Updated last year