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An open API service indexing awesome lists of open source software.
Projects in Awesome Lists tagged with drug-design
A curated list of projects in awesome lists tagged with drug-design .
https://github.com/Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
computational-biology computational-chemistry deep-learning deep-neural-networks drug-design drug-discovery graph-convolutional-networks machine-learning predictive-modeling pytorch qsar
Last synced: 13 Nov 2024
https://github.com/aspirincode/papers-for-molecular-design-using-dl
List of molecular design using Generative AI and Deep Learning
deep-generative-models diffusion drug-design energy-based-model gan generative-ai gnns lstm molecular-design prompt-learning reinforcement-learning rnn score-based-generative-models transformer vae
Last synced: 01 Dec 2024
https://github.com/AspirinCode/papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
deep-generative-models diffusion drug-design energy-based-model gan generative-ai gnns lstm molecular-design prompt-learning reinforcement-learning rnn score-based-generative-models transformer vae
Last synced: 26 Oct 2024
https://github.com/datamol-io/datamol
Molecular Processing Made Easy.
cheminformatics drug-design drug-discovery medicinal-chemistry molecule molecules python rdkit
Last synced: 19 Dec 2024
https://github.com/AngelRuizMoreno/Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
autodock autodock-vina cheminformatics computational-biology drug-design drug-discovery drug-repurposing jupyter-notebook ledock mdanalysis molecular-docking openbabel protein protein-structure py3dmol rdkit
Last synced: 29 Nov 2024
https://github.com/MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai astrazeneca cheminformatics chemistry deep-learning denovo-design drug-design drug-discovery generative-ai ml molecule-generation neural-networks reinforcement-learning transfer-learning
Last synced: 16 Nov 2024
https://github.com/sandbox-quantum/tangelo
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
chemistry drug-design drug-discovery ft nisq quantum quantum-algorithms quantum-chemistry quantum-computing
Last synced: 15 Dec 2024
https://github.com/sandbox-quantum/Tangelo
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
chemistry drug-design drug-discovery ft nisq quantum quantum-algorithms quantum-chemistry quantum-computing
Last synced: 17 Nov 2024
https://github.com/cch1999/posecheck
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Last synced: 18 Dec 2024
https://github.com/networks-learning/nevae
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
deep-learning drug-design drug-discovery graphs machine-learning
Last synced: 17 Nov 2024
https://github.com/lucidrains/neural-plexer-pytorch
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
artificial-intelligence deep-learning denoising-diffusion drug-design protein-ligand-interactions
Last synced: 22 Oct 2024
https://github.com/lucidrains/decomp-opt-pytorch
Implementation of DecompOpt - Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization - ICLR 2024
artificial-intelligence deep-learning denoising-diffusion drug-design se3-equivariance
Last synced: 22 Oct 2024
https://github.com/futianfan/CORE
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
drug-design drug-discovery molecule molecule-generation
Last synced: 28 Nov 2024
https://github.com/filipspl/cadd-pw
Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków
cadd drug-design drug-discovery knime leki marvin pymol
Last synced: 12 Nov 2024
https://github.com/aspirincode/genippi
Interface-aware molecular generative framework for protein-protein interaction modulators
cwgan-gp drug-design genippi gnns molecular-generative-models protein-protein-interaction protein-protein-interface qed qeppi
Last synced: 01 Dec 2024
https://github.com/uibcdf/pypharmer
Python API for Pharmer
drug-design pharmacophore pharmacophore-modelling pharmer
Last synced: 22 Nov 2024
https://github.com/theochem/b3clf
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
bioinformatics blood-brain-barrier classification cns-drug drug-design imbalanced-classification imbalanced-learning molecular-modeling permeability
Last synced: 17 Nov 2024
https://github.com/uibcdf/academia
Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material te es útil, eres más que bienvenido a usarlo e interaccionar con nosotros.
academic-project cc-by-sa conda drug-design drug-discovery git github jupyter molecular-dynamics molecular-dynamics-simulation python spanish-language tutorials
Last synced: 22 Nov 2024
https://github.com/rohanv01/molecule_format_converter
This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects
cheminformatics drug-design drug-discovery molecule problem-solving smiles
Last synced: 09 Oct 2024
https://github.com/rmeli/gsoc19
☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️
cheminformatics deep-learning drug-design drug-discovery googlesummerofcode gsoc gsoc-19 gsoc-2019
Last synced: 15 Oct 2024
https://github.com/michabirklbauer/piaweb
PIAWeb - a graphical web interface for PIA
docker docking drug-design drug-discovery frequency protein-ligand-docking protein-ligand-interactions scoring streamlit
Last synced: 09 Nov 2024
https://github.com/rohanv01/statistics-for-drug-discovery
This repository aims to demystify statistical concepts within the context of drug discovery with ML. It provides clear explanations and practical examples tailored to researchers and professionals in the field. From descriptive statistics to inferential methods, this resource will empower you to make data-driven decisions in drug development.
drug-design drug-discovery drug-repurposing machine-learning statistics
Last synced: 13 Nov 2024
https://github.com/seonghwanseo/rxnflow
Synthesis-oriented generative model to discover diverse drug candidates through a large action space and GFlowNet objective.
drug-design gflownet molecule-optimization synthesizability
Last synced: 19 Nov 2024
https://github.com/prospero1988/autodock_vina_pipeline
This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally
autodock-vina docking docking-library drug-design gui high-throughput-screening ligand-screening p2rank pipeline python3 streamlit user-experience web-interface webbrowserlike
Last synced: 12 Dec 2024
https://github.com/nyxflower/drugdiscovery
An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
drug-design drug-discovery drug-repurposing explainable-ml gene-regulatory-networks gnn heterogeneous-graph inductive-learning knowledge-graph molecular-mechanics new-dataset predictive-models systems-biology
Last synced: 09 Nov 2024
https://github.com/giatraskon/pten-moleculardynamics-drugdesign
Comprehensive molecular dynamics simulations and drug design analysis for PTEN protein: workflows include protein dynamics, binding site detection, ligand screening, and filtering for therapeutic discovery.
bioinformatics cadd charmm chembioserver clustering computer-aided-drug-design docking drug-design glide maestro mds molecular-dynamics-simulation namd2 pten qikprop sitemap structural-biology trajectory-analysis virtual-screening vmd
Last synced: 13 Dec 2024
https://github.com/pritampanda15/ml-drug-designing
Machine learning based Drug Designing
drug-design drug-discovery drug-repurposing machine-learning
Last synced: 28 Nov 2024
https://github.com/insilichem/biobrigit
BioBrigit: Hybrid machine learning and knowledge-based approach for the prediction of metal diffusion pathways through proteins
bioinformatics cnn-model drug-design enzyme-design machine-learning metal-binding-prediction
Last synced: 10 Nov 2024
