steviep42 / bios_534
☆15Updated 2 weeks ago
Alternatives and similar repositories for bios_534:
Users that are interested in bios_534 are comparing it to the libraries listed below
- Awesome De novo drugs design papers☆86Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆240Updated 3 months ago
- NHGNN-DTA: A Node-adaptive Hybrid Graph Neural Network for Interpretable Drug-target Binding Affinity Prediction☆16Updated last year
- Python tool for generate fingerprints of a molecule☆72Updated last month
- ☆77Updated 11 months ago
- ☆10Updated 2 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆87Updated last year
- ☆21Updated this week
- ☆41Updated last year
- ☆45Updated last year
- ☆59Updated last year
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆226Updated 2 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- ☆118Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆173Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated 2 weeks ago
- ☆32Updated 8 months ago
- ☆317Updated 10 months ago
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆13Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆59Updated last year
- Fast and accurate machine learning models for biochemical applications.☆55Updated 3 months ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆28Updated 2 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆114Updated this week
- ☆114Updated last year
- Benchmarks for generative chemistry☆429Updated 11 months ago
- Machine Learning in Drug Discovery Resources 2024☆170Updated last week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆227Updated last year
- MGA☆42Updated 4 years ago
- ☆12Updated 3 years ago