3d Qsar Software
URLsQSARCommentsAn Online Scientific Workflow System for Virtual Screening (granatum)onlineAn integrated web-based platform for molecular descriptor and fingerprint computationonlineGusar antitargets, rat toxicity.onlineA QSAR web service that predicts chemical compounds and provides fragments to aid interpreting predictions. 76 (Q)SAR models (ADMET, off targets, repositioning.)onlineMolecular descriptor labonlineA wrapper feature selection tool based on a parallel genetic algorithmonlineVIDEAN Visual and Interactive Descriptor AnalysisonlineA web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions (molecular descriptors)onlineCheS-Mapper 2.0 for visual validation of (Q)SAR models Visual validation with CheS-Mapper enables analyzing (Q)SAR information in the data and indicates how this information is employed by the (Q)SAR model. It reveals, if the endpoint is modeled too specific or too generic and highlights common properties of misclassified compounds.
Moreover, the researcher can use CheS-Mapper to inspect how the (Q)SAR model predicts activity cliffsstandaloneAn Open-Source Platform for QSAR/QSPR Analysis (ADMET)standaloneAn Online Scientific Workflow System for Virtual ScreeningonlineA tool to aid directed synthesis by the combined analysis of activity and structural data. Optimising both potency and cell permeability and use OOMMPPAA to highlight nuanced and cross-series SARstandaloneAn open source modeling framework for implementing predictive models in production environmentsstandaloneDanish (Q)SAR Database. A repository of estimates from over 70 (Q)SAR models for 166,072 chemicalsdatabase of modelsChemical Properties Estimation Software System is not a single piece of software, but comprises several different modules. There is a professional version covering all features including batch processing in terms of QSAR runs for compound listsstandaloneCOmprehensive DEscriptors for Structural and Statistical Analysis (QSAR)standaloneQSAR from EPAstandaloneQSARINS is a user-friendly platform for QSAR modeling in agreement with the OECD Principles and for the analysis of the reliability of the obtained predicted datastandaloneNumerous statistical tools for QSAR studies, applicability domain.etcstandaloneSmall molEcule Activity scanner weB servicE-baseD. Grindeq 2018.
3d Qsar Software Online
SEABED goes beyond the basic docking and QSAR web-tools and implements extended functionalities like receptor preparation, library editing, flexible ensemble docking, hybrid docking/QSAR experiments or virtual screening on protein mutantsonlineHigh performance open source machine learning for QSAR modeling in a graphical programming environmentStandaloneDatasets in SDF format for training and testing software from Prof. BajorathTraining sets to downloadQSAR / QSPR data mining software package DMax Chemistry AssistantStandalone toolStereo signature molecular descriptorStandaloneFreeware to build up quantitative structure - property / activity relationships (QSPR / QSAR). Can be used with Windows XP and Windows Vista.
3d Qsar Software 2017
ADMET prediction, Peptides.StandaloneCDK online computation of descriptors, check also toolDescriptors Generator SoftwareStandaloneThe 4D Flexible Atom-Pair Kernel represents a 4D similarity measure for molecular graphs (4D FAP)standaloneA web application for the comparison and visualization of biological lists using area proportional Venn diagramsOnlineMolecular Descriptor Calculator, A key step in classical quantitative structure-activity/property relationship (QSAR/QSPR) modeling is the encoding of a chemical compound into a vector of numerical descriptors. Although most of the available chemoinformatic software packages provide routines for the calculation of descriptors they are not easy to use in most cases. This simple command-line tool converts an MDL SD file into ARFF and LIBSVM format for machine learning and data mining purposes using CDK and JOELib2. Compounds in 3DStandaloneWater solublity (logS) database (several others, logBB, P-gp, Caco-2, oral.)DatasetsLarge, chemically diverse dataset of logP measurements for benchmarking studies, 707 validated logP values ranging from 0.30 to 7.50, molecules in SMILES, Eur J Pharm Sci.