machine learning, molecular descriptor
☆122Apr 10, 2023Updated 3 years ago
Alternatives and similar repositories for PyBioMed
Users that are interested in PyBioMed are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- a molecular descriptor calculator☆484Feb 7, 2024Updated 2 years ago
- pythonic interface to virtual screening software☆95Sep 4, 2025Updated last year
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Kinase-focused fragment library☆70Jun 3, 2026Updated 4 months ago
- A deep learning model to predict anticancer peptides.☆25Jul 10, 2019Updated 7 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Python 3 version of the protein descriptor package propy☆49Updated this week
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- Computational toolbox for virtual High Throughput Screening☆11Jul 11, 2023Updated 3 years ago
- Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data☆12Sep 19, 2024Updated 2 years ago
- Molecule Validation and Standardization☆189Apr 16, 2020Updated 6 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 3 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆146Apr 8, 2026Updated 6 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 6 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- A software package for computing features of peptides and proteins☆67May 8, 2026Updated 5 months ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆294Sep 19, 2022Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆282Oct 1, 2026Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆250Updated this week
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆250Apr 13, 2023Updated 3 years ago
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 3 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆14Dec 29, 2022Updated 3 years ago
- Predicting the effect of mutations on protein stability and protein-protein interaction affinity.☆10Mar 29, 2021Updated 5 years ago
- A Python API for the RCSB Protein Data Bank (PDB)☆339Aug 1, 2026Updated 2 months ago
- ☆16Jan 5, 2021Updated 5 years ago
- ☆11Oct 3, 2026Updated 3 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆136Jul 25, 2024Updated 2 years ago