AspirinCode/papers-for-molecular-design-using-DL

List of Molecular and Material design using Generative AI and Deep Learning

Size: 3.93 MB - Last synced at: about 6 hours ago - Pushed at: about 9 hours ago - Stars: 834 - Forks: 109

Mariewelt/OpenChem

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

Language: Python - Size: 162 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 703 - Forks: 116

MolecularAI/REINVENT4

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

Language: Python - Size: 1.24 GB - Last synced at: 8 days ago - Pushed at: 9 days ago - Stars: 522 - Forks: 149

datamol-io/datamol

Molecular Processing Made Easy.

Language: Python - Size: 114 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 501 - Forks: 54

chemosim-lab/ProLIF

Interaction Fingerprints for protein-ligand complexes and more

Language: Python - Size: 11.5 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 428 - Forks: 82

arneschneuing/DiffSBDD

A Euclidean diffusion model for structure-based drug design.

Language: Python - Size: 105 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 392 - Forks: 89

EDAPINENUT/CBGBench

Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >

Language: Python - Size: 5.58 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 275 - Forks: 34

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.

Language: Jupyter Notebook - Size: 30.8 MB - Last synced at: 2 days ago - Pushed at: over 1 year ago - Stars: 269 - Forks: 68

forlilab/Meeko

Interface for AutoDock, molecule parameterization

Language: Python - Size: 7.51 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 257 - Forks: 55

igashov/DiffLinker

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

Language: Python - Size: 17.8 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 253 - Forks: 38

mims-harvard/TxGNN

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

Language: Jupyter Notebook - Size: 7.68 MB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 183 - Forks: 39

guanjq/targetdiff

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

Language: Python - Size: 10.5 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 163 - Forks: 26

LPDI-EPFL/masif-neosurf

MaSIF-neosurf: surface-based protein design for ternary complexes.

Language: Python - Size: 17.6 MB - Last synced at: 23 days ago - Pushed at: 23 days ago - Stars: 127 - Forks: 17

sandbox-quantum/Tangelo

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

Language: Python - Size: 16.2 MB - Last synced at: 2 days ago - Pushed at: 7 months ago - Stars: 125 - Forks: 32

futianfan/clinical-trial-outcome-prediction

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

Language: Python - Size: 100 MB - Last synced at: 30 days ago - Pushed at: 30 days ago - Stars: 123 - Forks: 36

LIYUESEN/druggpt

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

Language: Python - Size: 137 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 110 - Forks: 14

Dunni3/FlowMol

Mixed continous/categorical flow-matching model for de novo molecule generation.

Language: Python - Size: 1.54 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 108 - Forks: 5

Thinklab-SJTU/awesome-molecular-docking

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

Size: 86.9 KB - Last synced at: 14 days ago - Pushed at: over 2 years ago - Stars: 102 - Forks: 6

AlgoMole/MolCRAFT

Official repository for MolCRAFT series

Language: Jupyter Notebook - Size: 55.3 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 100 - Forks: 8

AstraZeneca/awesome-drug-pair-scoring

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

Size: 1.47 MB - Last synced at: 20 days ago - Pushed at: almost 3 years ago - Stars: 96 - Forks: 14

asarigun/awesome-denovo-papers

Awesome De novo drugs design papers

Size: 57.6 KB - Last synced at: 3 days ago - Pushed at: over 1 year ago - Stars: 88 - Forks: 12

joofio/py4chemoinformatics Fork of Mishima-syk/py4chemoinformatics

Python for chemoinformatics

Language: Jupyter Notebook - Size: 24.3 MB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 88 - Forks: 26

EDAPINENUT/ppflow

This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)

Language: Python - Size: 19.6 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 76 - Forks: 12

chao1224/ProteinDT

A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)

Language: Python - Size: 19.4 MB - Last synced at: 3 months ago - Pushed at: 6 months ago - Stars: 75 - Forks: 5

coleygroup/shepherd

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

Language: Python - Size: 266 MB - Last synced at: 13 days ago - Pushed at: 14 days ago - Stars: 72 - Forks: 5

mqcomplab/bitbirch

BitBIRCH clustering algorithm

Language: Python - Size: 25.5 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 70 - Forks: 19

cch1999/posecheck

Pose checks for 3D Structure-based Drug Design methods

Language: Python - Size: 35.4 MB - Last synced at: 10 months ago - Pushed at: 11 months ago - Stars: 69 - Forks: 6

BALL-Project/ball

The Biochemical Algorithms Library

Language: C++ - Size: 152 MB - Last synced at: almost 2 years ago - Pushed at: about 3 years ago - Stars: 69 - Forks: 31

biocheming/watvina

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

Language: Jupyter Notebook - Size: 626 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 62 - Forks: 13

jssweller/DrugHIVE

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

Language: Python - Size: 372 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 58 - Forks: 7

futianfan/reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

Language: Python - Size: 16.2 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 57 - Forks: 12

Networks-Learning/nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

Language: Python - Size: 3.8 MB - Last synced at: 3 months ago - Pushed at: over 5 years ago - Stars: 54 - Forks: 14

Augmented-Nature/ChEMBL-MCP-Server

A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.

Language: JavaScript - Size: 4.08 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 52 - Forks: 3

SteshinSS/lohi_splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

Language: Jupyter Notebook - Size: 642 KB - Last synced at: 23 days ago - Pushed at: 9 months ago - Stars: 52 - Forks: 3

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

Language: Python - Size: 3.91 KB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 50 - Forks: 3

RyanZR/labodock

LABODOCK: A Colab-Based Molecular Docking Tools

Language: Jupyter Notebook - Size: 5.03 MB - Last synced at: 3 months ago - Pushed at: 6 months ago - Stars: 45 - Forks: 12

kotori-y/Scopy

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

Language: Python - Size: 8.77 MB - Last synced at: 16 days ago - Pushed at: over 2 years ago - Stars: 45 - Forks: 13

mqcomplab/iSIM

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

Language: Python - Size: 729 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 44 - Forks: 12

DrugBud-Suite/CADD_Vault

Language: HTML - Size: 17.7 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 43 - Forks: 5

protwis/protwis

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

Language: Python - Size: 231 MB - Last synced at: about 23 hours ago - Pushed at: 1 day ago - Stars: 41 - Forks: 74

ale94mleon/moldrug

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

Language: Python - Size: 106 MB - Last synced at: 2 days ago - Pushed at: about 1 month ago - Stars: 37 - Forks: 7

ram-compbio/CANDO

Computational Analysis of Novel Drug Opportunities

Language: Python - Size: 12.1 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 36 - Forks: 11

DrugBud-Suite/DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

Language: Jupyter Notebook - Size: 246 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 36 - Forks: 5

chupvl/awesome-ls-ventures

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

Size: 40 KB - Last synced at: 11 days ago - Pushed at: 10 months ago - Stars: 34 - Forks: 4

rinikerlab/reeds

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.

Language: Python - Size: 77.6 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 31 - Forks: 9

Boom5426/Awesome-Phenotypic-Drug-Discovery

PDD: Awesome Phenotypic Drug Discovery

Size: 279 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 29 - Forks: 4

futianfan/DST

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

Language: Python - Size: 194 KB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 26 - Forks: 6

ci-lab-cz/crem-dock

CReM-dock: generation of chemically reasonable molecules guided by molecular docking

Language: Python - Size: 956 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 25 - Forks: 4

protwis/gpcrdb_data

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

Language: HTML - Size: 1000 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 24 - Forks: 28

gmum/mldd23

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.

Language: HTML - Size: 9.8 MB - Last synced at: 26 days ago - Pushed at: about 2 years ago - Stars: 23 - Forks: 16

suneelbvs/rdkit_tutorials

rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

Language: Jupyter Notebook - Size: 1.4 MB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 22 - Forks: 5

SeonghwanSeo/RxnFlow

Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)

Language: Python - Size: 5.86 MB - Last synced at: 17 days ago - Pushed at: 4 months ago - Stars: 21 - Forks: 1

Augmented-Nature/AlphaFold-MCP-Server

A comprehensive Model Context Protocol (MCP) server that provides access to the AlphaFold Protein Structure Database through a rich set of tools and resources for protein structure prediction analysis.

Language: JavaScript - Size: 354 KB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 19 - Forks: 2

markusorsi/mapchiral

Chiral version of the MinHashed Atom-Pair Fingerprint

Language: Python - Size: 323 KB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 19 - Forks: 5

CSBG-LSU/BionoiNet

Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.

Language: Python - Size: 200 MB - Last synced at: almost 2 years ago - Pushed at: about 4 years ago - Stars: 18 - Forks: 13

quantaosun/FEP-Minus

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.

Language: Jupyter Notebook - Size: 491 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 17 - Forks: 1

futianfan/CORE

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

Language: Python - Size: 4.5 MB - Last synced at: 3 days ago - Pushed at: about 2 years ago - Stars: 17 - Forks: 4

yjcyxky/antibody-dl

A Collection of Platform, Tools, and Resources for Antibody Engineering

Language: Python - Size: 12.7 KB - Last synced at: about 21 hours ago - Pushed at: about 2 years ago - Stars: 17 - Forks: 6

SENSAAS/sensaas

Shape-based alignment of molecules using 3D point-based representation

Language: Python - Size: 17.2 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 16 - Forks: 5

EdoardoGruppi/Drug_Design_Models

This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent neural networks and nondominated sorting", "REINVENT 2.0: An AI Tool for De Novo Drug Design", "Hierarchical generation of molecular graphs using structural motifs", "Mol-CycleGAN: a generative model for molecular optimization", "Multi-objective de novo drug design with conditional graph generative model" and "Graph convolutional policy network for goal-directed molecular graph generation".

Language: Jupyter Notebook - Size: 159 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 16 - Forks: 6

wehs7661/ensemble_md

A python package for performing GROMACS simulation ensembles

Language: Python - Size: 28.5 MB - Last synced at: about 1 month ago - Pushed at: 3 months ago - Stars: 13 - Forks: 4

mahsasheikh/DrugGen

DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback

Language: Python - Size: 72.3 KB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 13 - Forks: 1

AspirinCode/GENiPPI

Interface-aware molecular generative framework for protein-protein interaction modulators

Language: Jupyter Notebook - Size: 11 MB - Last synced at: 4 months ago - Pushed at: 7 months ago - Stars: 12 - Forks: 6

frequencykg/BBB_calculator

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

Language: Python - Size: 157 KB - Last synced at: 12 months ago - Pushed at: almost 5 years ago - Stars: 12 - Forks: 5

filipsPL/CADD-PW

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

Language: Python - Size: 58.2 MB - Last synced at: 3 months ago - Pushed at: 6 months ago - Stars: 11 - Forks: 1

igashov/RetroBridge

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

Language: Python - Size: 4.09 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 0

drug-design/course

drugdesign.org source of truth

Size: 2.1 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 3

GRONINGEN-MICROBIOME-CENTRE/MicrobeRX

MicrobeRX

Language: Python - Size: 199 MB - Last synced at: 25 days ago - Pushed at: 4 months ago - Stars: 10 - Forks: 4

theochem/B3clf

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

Language: Python - Size: 218 MB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 10 - Forks: 4

uibcdf/PyPharmer

Python API for Pharmer

Language: HTML - Size: 34.6 MB - Last synced at: 4 months ago - Pushed at: about 6 years ago - Stars: 10 - Forks: 6

AngelRuizMoreno/ConcensusPharmacophore

Consensus pharmacophore for Drug Design

Language: Jupyter Notebook - Size: 4.33 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 9 - Forks: 4

futianfan/energy_model4antibody_design

Energy-based Model for Antibody Design

Language: Python - Size: 2.29 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 9 - Forks: 0

IsrC11/MAYA

Module containing an script to perform a chemical multiverse integrating several molecular representations to generate multipe chemical spaces to provide a depper analysis of structure multiple activity relationships

Language: Python - Size: 15.9 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 8 - Forks: 1

grimmlab/graphxform

Official code for the paper "GraphXForm: Graph transformer for computer-aided molecular design"

Language: Python - Size: 8.69 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 8 - Forks: 2

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

Language: Jupyter Notebook - Size: 4.88 KB - Last synced at: 24 days ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 4

EdoardoGruppi/Deep_Understanding_of_AI_Based_Drug_Discovery

The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules starting from well-known datasets. The selection is carried out through a series of evaluation processes. At first, the output samples of each method are evaluated according to certain physico-chemical properties such as Quantitative Estimation of Drug-likeness (QED) and Synthetic Accessibility (SA). Then, in a successive step, the assessment also includes the predicted activity towards one target protein. The final aim of the project actually is to better understand whether and how the performance of each model varies when the typology of the target protein is changed. The modified code used to run the models is provided in the GitHub repo provided in description.

Language: Python - Size: 8.31 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 8 - Forks: 2

ssiddhantsharma/deep-purpose-tutorial

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

Language: Jupyter Notebook - Size: 10.5 MB - Last synced at: over 2 years ago - Pushed at: almost 4 years ago - Stars: 8 - Forks: 13

sbcblab/confid

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

Language: Python - Size: 160 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 8 - Forks: 5

UAMCAntwerpen/2040FBDBIC

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

Language: Jupyter Notebook - Size: 362 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 7 - Forks: 3

virtualscreenlab/Sergey-Shityakov

Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany

Language: Python - Size: 1.17 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 6 - Forks: 8

tuplexyz/PD-1_Fab_Diffusion

PD-1 Targeted Antibody Discovery Using AI Protein Diffusion

Language: Shell - Size: 1.27 GB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 6 - Forks: 0

TanushGoel/PharmaceuticAI

An iterative process that uses two machine learning models to generate the best inhibitors for a target protein to help reduce the time and cost of the drug discovery process

Language: Jupyter Notebook - Size: 8.94 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 6 - Forks: 2

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.

Language: Jupyter Notebook - Size: 41 MB - Last synced at: 11 days ago - Pushed at: over 3 years ago - Stars: 6 - Forks: 8

gkxiao/BBB-score

A script using RDKit to reproduce the BBB score reported by Gupta.

Language: HTML - Size: 121 KB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 6 - Forks: 8

nrohani/ISCMF

ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction

Language: Python - Size: 4.35 MB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 6

Augmented-Nature/Augmented-Nature-UniProt-MCP-Server

A comprehensive Model Context Protocol (MCP) server providing advanced access to the UniProt protein database.

Language: JavaScript - Size: 3.25 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 5 - Forks: 2

ngmsonn/Awesome_Drug_Discovery_ML

A curated list of awesome lists on Machine Learning for Drug Discovery

Size: 86.9 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 5 - Forks: 0

NikhilMukraj/mod-qsar

A modular inverse QSAR pipeline

Language: Python - Size: 20.1 MB - Last synced at: about 1 month ago - Pushed at: 11 months ago - Stars: 5 - Forks: 0

MolecularAI/MMP_project 📦

Code for paper

Language: Jupyter Notebook - Size: 9.67 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 1

RMeli/gsoc19

☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️

Language: Jupyter Notebook - Size: 516 MB - Last synced at: 3 months ago - Pushed at: almost 3 years ago - Stars: 5 - Forks: 5

ramirezlab/ramirezlab.github.io

The Website of the Ramiréz Lab

Language: HTML - Size: 349 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 4 - Forks: 1

Boehringer-Ingelheim/TorsionProfiler

Torsion profile calculation and analysis made easy! Get quick access to various methods.

Language: Python - Size: 10.8 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 4 - Forks: 1

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

Language: Python - Size: 18.8 MB - Last synced at: 3 months ago - Pushed at: 5 months ago - Stars: 4 - Forks: 1

MoleculeAI/TAGMol

TAGMol: Target-Aware Gradient-guided Molecule Generation

Language: Python - Size: 3.72 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 4 - Forks: 0

hasanulmukit/smiles2dta-demo

A Streamlit app for predicting drug-target binding affinity using a trained CNN model. Input SMILES strings and protein sequences for fast and accurate predictions.

Language: Jupyter Notebook - Size: 18.1 MB - Last synced at: 3 months ago - Pushed at: 4 months ago - Stars: 3 - Forks: 0

gautammalik-git/AutoDock-GPU-Pipeline

This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.

Language: Python - Size: 43.9 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 3 - Forks: 0

briandasantini/cPEPmatch

Tool to design cyclic peptides that mimic proteins and target their binding partners.

Language: Jupyter Notebook - Size: 259 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 1

gautammalik-git/AutoDockPipeline

Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!

Language: Python - Size: 58.6 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

jostorge/diffusion-hopping

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

Language: Python - Size: 218 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 0

michabirklbauer/PIAWeb 📦

PIAWeb - a graphical web interface for PIA

Language: Python - Size: 59.6 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0