qsar

There are 71 repositories under qsar topic.

  • kexinhuang12345/DeepPurpose

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

    Language:Jupyter Notebook92931129266

  • Mariewelt/OpenChem

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

    Language:Python6633617108

  • isayev/ReLeaSE

    Deep Reinforcement Learning for de-novo Drug Design

    Language:Jupyter Notebook3421935131

  • ml-jku/clamp

    Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

    Language:Python79475

  • dosorio/Peptides

    An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.

    Language:R7552421

  • MolecularAI/QSARtuna

    QSARtuna: QSAR model building with the optuna framework

    Language:Jupyter Notebook504710

  • PaccMann/chemical_representation_learning_for_toxicity_prediction

    Chemical representation learning paper in Digital Discovery

    Language:Jupyter Notebook488515
  • QSPRpred

    CDDLeiden/QSPRpred

    A tool for creating Quantitative Structure Property Relationship (QSPR) models.

    Language:Jupyter Notebook32337

  • martin-sicho/genui

    The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

    Language:Python302212

  • ersilia-os/zaira-chem

    Automated QSAR based on multiple small molecule descriptors

    Language:Python266378

  • bobbypaton/wSterimol

    Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

    Language:Python244410

  • Ishan-Kumar2/Molecular_VAE_Pytorch

    PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

    Language:Python24119

  • jeffrichardchemistry/pyADA

    A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.

    Language:Jupyter Notebook20318

  • bobbypaton/Sterimol

    Calculate Sterimol Parameters from Sructure Input/Output Files

    Language:Python19507

  • martin-sicho/genui-gui

    GenUI frontend application. It provides a GUI to the GenUI REST API web services.

    Language:JavaScript18217

  • UnixJunkie/molenc

    MolEnc: a molecular encoder using rdkit and OCaml.

    Language:OCaml1831442
  • automated-qsar-framework

    LabMolUFG/automated-qsar-framework

    Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

    17307

  • nanxstats/logd74

    A high-quality hand-curated logD7.4 dataset of 1,130 compounds

    14309

  • phi-grib/flame

    Modeling framework for eTRANSAFE project

    Language:Python13513510

  • plissonf/ML-guided-discovery-and-design-of-non-hemolytic-peptides

    Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences

    Language:Jupyter Notebook13009

  • drug-design/course

    drugdesign.org source of truth

    12102

  • jeffrichardchemistry/pySiRC

    Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

    Language:Python12404

  • david-leon/HAG-Net

    Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"

    Language:Python10202

  • jeffrichardchemistry/pyCheckmol

    Application for detecting functional groups of a molecules.

    Language:Python9414

  • alvesvm/sars-cov-mpro

    QSAR models and putative agents identified against SARS-CoV-2

    Language:Jupyter Notebook8103

  • scads-biochem/LigEGFR

    LigEGFR: Spatial graph embedding and molecular descriptors assisted bioactivity prediction of ligand molecules for epidermal growth factor receptor on a cell line-based dataset

    8104

  • ashiwoku/QSAR-model

    This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, Beta-Secratese 1

    Language:Jupyter Notebook7100

  • hargrove-lab/QSAR

    The diversity of RNA structural elements and their documented role in human diseases make RNA an attractive therapeutic target. However, progress in drug discovery and development has been hindered by challenges in the determination of high-resolution RNA structures and a limited understanding of the parameters that drive RNA recognition by small molecules, including a lack of validated quantitative structure-activity relationships (QSAR). Herein, we developed QSAR models that quantitatively predict both thermodynamic and kinetic-based binding parameters of small molecules and the HIV-1 TAR model system. Small molecules bearing diverse scaffolds was screened against the HIV-1 TAR using surface plasmon resonance. Then multiple linear regression (MLR) combined with feature selection was performed to afford robust models that allowed direct interpretation of properties critical for both binding strength and kinetic rate constants. These models were externally validated with new molecules and their accurate performance confirmed via comparison to ensemble tree methods.

    Language:R7102

  • jeffrichardchemistry/SpectraFP

    A package to perform fingerprints from spectroscopy datas.

    Language:Jupyter Notebook7312

  • rongma6/QSARMPC_DTIMPC

    Secure multiparty computation for privacy-preserving drug discovery

    Language:Python7204

  • UnixJunkie/hts_shrink

    Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

    Language:OCaml7382

  • Henrique-rt/QSAR_applicability_domain_convex_hull

    Allows to visualize and analyze if the molecules of the test set and of an external set are contained in the convex hull defined by the molecules of the training set.

    Language:Python6102

  • martin-sicho/genui-docker

    A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.

    Language:Shell6347

  • UnixJunkie/rankers

    Reference implementation of the Vanishing Ranking Kernels (VRK) method

    Language:OCaml638

  • molecularmodelinglab/PhaKinPro

    Pharmacokinetic property prediction with QSAR modeling

    Language:CSS5111

  • NikhilMukraj/mod-qsar

    A modular inverse QSAR pipeline

    Language:Python5200