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44 search results found

Openchem ⭐ 450

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Datamol ⭐ 433

Molecular Processing Made Easy.

Papers For Molecular Design Using Dl ⭐ 367

List of molecular design using Generative AI and Deep Learning

Interaction Fingerprints for protein-ligand complexes and more

Diffsbdd ⭐ 227

A Euclidean diffusion model for structure-based drug design.

Difflinker ⭐ 215

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

Jupyter_dock ⭐ 215

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.

Reinvent4 ⭐ 150

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Awesome Drug Pair Scoring ⭐ 85

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Targetdiff ⭐ 85

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

Awesome Molecular Docking ⭐ 85

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

The Biochemical Algorithms Library

Clinical Trial Outcome Prediction ⭐ 60

benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

Awesome Denovo Papers ⭐ 53

Awesome De novo drugs design papers

Py4chemoinformatics ⭐ 53

Python for chemoinformatics

Reinforced Genetic Algorithm ⭐ 46

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

Posecheck ⭐ 40

Pose checks for 3D Structure-based Drug Design methods

Neural Plexer Pytorch ⭐ 37

Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

An integrated negative design python library for desirable HTS/VS database design

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

Computational Analysis of Novel Drug Opportunities

Transformercpi2.0 ⭐ 25

Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that do not yet have high-quality 3D structures available.

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Awesome Ls Ventures ⭐ 17

Awesome list of the data and AI/ML related projects with direct Life Science Companies participation

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

Decomp Opt Pytorch ⭐ 14

Implementation of DecompOpt - Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization - ICLR 2024

Labodock ⭐ 13

LABODOCK: A Colab-Based Molecular Docking Tools

Keypoint Diffusion ⭐ 12

A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space

Energy_model4antibody_design ⭐ 9

Energy-based Model for Antibody Design

Deep Purpose Tutorial ⭐ 9

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

Bionoinet ⭐ 9

BionoiNet is a deep learning-based software to classify ligand-binding sites.

Diffusion Hopping ⭐ 9

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

Fep Minus ⭐ 8

Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community). Give it a like if this helps you so that I know this is useful to others.

Molecular generative framework for protein-protein interface inhibitors

The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

Microberx ⭐ 5

ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories

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.

Related Searches

Python Drug Design (21)

Cheminformatics Drug Design (18)

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