Topic: qsar Goto Github
Some thing interesting about qsar
Some thing interesting about qsar
qsar,QSAR models and putative agents identified against SARS-CoV-2
User: alvesvm
qsar,A machine learning app to assess the aggregation potential of Small Colloidally-Aggregating Molecules (SCAMS).
User: alvesvm
Home Page: https://scamdetective.mml.unc.edu/
qsar,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
User: ashiwoku
qsar,QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
User: atilmohamine
qsar,ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.
User: augus1999
Home Page: https://arxiv.org/abs/2407.20294
qsar,A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
Organization: cddleiden
Home Page: https://cddleiden.github.io/QSPRpred/docs/
qsar,Training data for "Prediction of clinically relevant drug-induced liver injury from structure using machine learning" (Hammann et al., J Appl Toxicol . 2019 Mar;39(3):412-419)
User: cptbern
qsar,11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
User: dangnh0611
qsar,Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"
User: david-leon
qsar,An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.
User: dosorio
qsar,drugdesign.org source of truth
Organization: drug-design
Home Page: https://www.drugdesign.org
qsar,Automated QSAR based on multiple small molecule descriptors
Organization: ersilia-os
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.
User: hargrove-lab
qsar,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.
User: henrique-rt
Home Page: https://github.com/Henrique-rt/QSAR_applicability_domain_convex_hull
qsar,Deep Reinforcement Learning for de-novo Drug Design
User: isayev
qsar,PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
User: ishan-kumar2
qsar,A new python package to visualize molecules in dots hover
User: jeffrichardchemistry
qsar,A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
User: jeffrichardchemistry
qsar,Application for detecting functional groups of a molecules.
User: jeffrichardchemistry
qsar,Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
User: jeffrichardchemistry
Home Page: http://www.pysirc.com.br
qsar,A package to perform fingerprints from spectroscopy datas.
User: jeffrichardchemistry
qsar,Molecule water solubility prediction using DeepChem.
User: jurevito
qsar,A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
User: kexinhuang12345
Home Page: https://doi.org/10.1093/bioinformatics/btaa1005
qsar,Mixed Integer Piecewise Regression Algorithm with Regularisation
Organization: kisysbio
qsar,Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
User: labmolufg
qsar,QSAR models and data used for MAO-A and MAO-B virtual screening.
User: marcin-cieslak
qsar,OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
User: mariewelt
Home Page: https://mariewelt.github.io/OpenChem/
qsar,The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
User: martin-sicho
Home Page: https://martin-sicho.github.io/genui/docs/index.html
qsar,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.
User: martin-sicho
Home Page: https://martin-sicho.github.io/genui/docs/index.html
qsar,GenUI frontend application. It provides a GUI to the GenUI REST API web services.
User: martin-sicho
Home Page: https://martin-sicho.github.io/genui/docs/index.html
qsar,Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Organization: ml-jku
Home Page: https://arxiv.org/abs/2303.03363
qsar,Code for paper
Organization: molecularai
qsar,QSARtuna: QSAR model building with the optuna framework
Organization: molecularai
qsar,Pharmacokinetic property prediction with QSAR modeling
Organization: molecularmodelinglab
Home Page: https://phakinpro.mml.unc.edu/
qsar,A high-quality hand-curated logD7.4 dataset of 1,130 compounds
User: nanxstats
Home Page: https://nanx.me/papers/logd.pdf
qsar,A modular inverse QSAR pipeline
User: nikhilmukraj
qsar,Chemical representation learning paper in Digital Discovery
Organization: paccmann
Home Page: https://pubs.rsc.org/en/content/articlelanding/2023/dd/d2dd00099g
qsar,Calculate Sterimol Parameters from Sructure Input/Output Files
Organization: patonlab
Home Page: http://www.patonlab.com
qsar,Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Organization: patonlab
Home Page: http://patonlab.colostate.edu
qsar,Modeling framework for eTRANSAFE project
Organization: phi-grib
qsar,Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences
User: plissonf
qsar,Secure multiparty computation for privacy-preserving drug discovery
User: rongma6
qsar,LigEGFR: Spatial graph embedding and molecular descriptors assisted bioactivity prediction of ligand molecules for epidermal growth factor receptor on a cell line-based dataset
User: scads-biochem
Home Page: http://ligegfr.vistec.ist/
qsar,Tools for converting Biobyte QSAR database to SQL
User: sqrtneginf
qsar,Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
User: unixjunkie
qsar,MolEnc: a molecular encoder using rdkit and OCaml.
User: unixjunkie
qsar,Comes from https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375
User: unixjunkie
qsar,Reference implementation of the Vanishing Ranking Kernels (VRK) method
User: unixjunkie
qsar,A computational tool for the prediction and identification of metabolites.
Organization: wishartlab-openscience
qsar,Data and code for training machine learning regression models on ALK-5 pIC50 data.
User: zarzana
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