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32 search results found

Graphein ⭐ 932

Protein Graph Library

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Deeppurpose ⭐ 826

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

Biopandas ⭐ 673

Working with molecular structures in pandas DataFrames

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

Awesome Small Molecule Ml ⭐ 148

A curated list of resources for machine learning for small-molecule drug discovery

Pandora ⭐ 127

PANDORA Advanced Machine Learning for Data Integration, Analysis, and Insightful Discoveries in Health and Disease 💻

Deepscreen ⭐ 85

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

Awesome Molecular Docking ⭐ 81

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Typedb Bio ⭐ 67

TypeDB Bio: Biomedical Knowledge Graph

This is the repo for the paper `SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization'. (published in Bioinformatics'21)

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Drug Drug Interaction Prediction ⭐ 30

Drug-Drug Interaction Prediction Based on Knowledge Graph Embeddings and Convolutional-LSTM Network

Computational Analysis of Novel Drug Opportunities

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

Synthetic lethality (SL) is a promising gold mine for the discovery of anti-cancer drug targets. KG4SL is the first graph neural network (GNN)-based model that uses knowledge graph for SL prediction.

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

Screenlamp ⭐ 18

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Drug2ways ⭐ 18

A Python package for drug discovery by analyzing causal paths on multiscale networks

Drug Sniffer ⭐ 13

Sniffing out new drugs

Awesome Ai Bioinformatics ⭐ 13

A curated list of awesome AI and Bioinformatics.

Diffusion Hopping ⭐ 9

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

Deep Purpose Tutorial ⭐ 9

Repository for the HackBio'2021 Internship for Team Drug-Development-A

Pocket2drug ⭐ 9

Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.

Awesome Ml For Biochemistry ⭐ 8

Community-curated resources for research at the intersection of AI and molecular sciences

Toxinpred2 ⭐ 8

An improved method for predicting toxicity of proteins

Deepdrugdomain ⭐ 8

DeepDrugDomain: A versatile Python toolkit for streamlined preprocessing and accurate prediction of drug-target interactions and binding affinities, leveraging deep learning for advancing computational drug discovery.

Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal reasoning, plus pathway enrichment to put results into biological context. GUI-based (minimal coding experience required).

PiLSL is a pairwise interaction learning-based graph neural network (GNN) model for prediction of synthetic lethality (SL) as anti-cancer drug targets. It learns the representation of pairwise interaction between two genes from a knowledge graph (KG).

Pocket Cfdm ⭐ 6

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

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