How the methodology of 3D structure preparation influences the quality of QSPR models?

How the methodology of 3D structure preparation influences the quality of QSPR models?

Bibliographic Details
Main Authors:	Geidl Stanislav, Beránek Roman, Vařeková Radka, Bouchal Tomáš, Brumovský Miroslav, Kudera Michal, Skřehota Ondřej, Koča Jaroslav
Format:	Article
Language:	English
Published:	BMC 2012-05-01
Series:	Journal of Cheminformatics

Similar Items

QSPR designer – employ your own descriptors in the automated QSAR modeling process
by: Skřehota Ondřej, et al.
Published: (2012-05-01)

SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs
by: Sehnal David, et al.
Published: (2012-05-01)

QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility
by: Alla P. Toropova, et al.
Published: (2023-08-01)

Searching for tunnels of proteins – comparison of approaches and available software tools
by: Jaiswal Deepti, et al.
Published: (2012-05-01)

Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR
by: Paulo C. S. Costa, et al.
Published: (2020-12-01)

How can polydispersity information be integrated in the QSPR modeling of mechanical properties?
by: F. Cravero, et al.
Published: (2022-12-01)

QSPR SIMULATION OF HEAT CAPACITY OF ALDEHYDES
by: Alexander Leonidovich Osipov, et al.
Published: (2020-03-01)

Incorporating QSPR in the enumeration of fragment space
by: Rarey M, et al.
Published: (2009-06-01)

Charge profile analysis reveals that activation of pro-apoptotic regulators Bax and Bak relies on charge transfer mediated allosteric regulation.
by: Crina-Maria Ionescu, et al.
Published: (2012-01-01)

QSAR and QSPR study of derivatives 4-arylaminocoumarin
by: Davorka Završnik, et al.
Published: (2003-08-01)

QSPR Modeling of Fungicides Using Topological Descriptors
by: Saima Parveen, et al.
Published: (2023-01-01)

QSPR/QSAR: State-of-Art, Weirdness, the Future
by: Andrey A. Toropov, et al.
Published: (2020-03-01)

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) STUDY OF &#952
by: , Ponco Iswanto
Published: (2007)

QSPR Analysis of certain Distance Based Topological Indices
by: Shirakol Shailaja, et al.
Published: (2019-09-01)

QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds
by: Mohammad Goodarzi, et al.
Published: (2010-07-01)

Research on Thermodynamic Properties of Resveratrol Analogues Based on QSPR
by: Wei Bu, et al.
Published: (2017-07-01)

QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds
by: Omar Deeb, et al.
Published: (2010-01-01)

Optimized SQE atomic charges for peptides accessible via a web application
by: Ondřej Schindler, et al.
Published: (2021-06-01)

Correction to: Optimized SQE atomic charges for peptides accessible via a web application
by: Ondřej Schindler, et al.
Published: (2021-07-01)

QSPR Study on the permeability of drugs across Caco-2 monolayer(药物对Caco-2单细胞层穿透性的QSPR研究)
by: HUGui-xiang(胡桂香), et al.
Published: (2009-05-01)

QSPR prediction of the hydroxyl radical rate constant of water contaminants
by: Borhani, T. N. G., et al.
Published: (2016)

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions
by: Assima Rakhimbekova, et al.
Published: (2020-08-01)

QSPR Analysis of Drugs for Treatment of Schizophrenia Using Topological Indices
by: Xiujun Zhang, et al.
Published: (2023-10-01)

QSPR modeling for the prediction of the triplet yield of singlet fission materials
by: Ying Shi, et al.
Published: (2023-03-01)

QSPR ANALYSIS OF TEMPERATURE RELATED AQUEOUS SOLUBILITY OF ORGANIC COMPOUNDS
by: K. A. Klimenko, et al.
Published: (2014-12-01)

Degree-based topological indices on anticancer drugs with QSPR analysis
by: M.C. Shanmukha, et al.
Published: (2020-06-01)

Prediction of Physico-Chemical Properties for REACH Based on QSPR Models
by: G. Fayet, et al.
Published: (2013-05-01)

BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis.
by: Marta Enciso, et al.
Published: (2016-01-01)

QSPR Analysis of Certain Graph Theocratical Matrices and Their Corresponding Energy
by: Hosamani Sunilkumar M., et al.
Published: (2017-04-01)

Application of Inverse QSAR/QSPR Analysis for Pesticides Structures Generation
by: Belgacem Souyei, et al.
Published: (2019-06-01)

Topological Descriptors and QSPR Modelling of HIV/AIDS Disease Treatment Drugs
by: Fozia Bashir Farooq, et al.
Published: (2023-01-01)

Chemical Application of Topological Indices in Infertility Treatment Drugs and QSPR Analysis
by: Sobia Sultana
Published: (2023-01-01)

QSPR analysis of carbon allotropes by employing molecular descriptors and information entropies
by: M.P. Rahul, et al.
Published: (2023-11-01)

Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications
by: Chia-Hsiu Chen, et al.
Published: (2020-03-01)

Design of new DNA-interactive agents by molecular docking and QSPR approach
by: Anna Maria Almerico, et al.
Published: (2010-09-01)

QSPR Model for Regulatory Purpose: from Development to Integration into the QSAR Toolbox
by: Guillaume Fayet, et al.
Published: (2016-04-01)

Modelling Flavour Release through Quantitative Structure Property Relationships (QSPR)
by: Andrew J. Taylor, et al.
Published: (2001-05-01)

WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS
by: Perpustakaan UGM, i-lib
Published: (2008)

Predicting the fuel performance of coal-based liquids using the ML-QSPR method
by: Wenying LI, et al.
Published: (2024-03-01)

Evaluation of Antioxidant Properties and Molecular Design of Lubricant Antioxidants Based on QSPR Model
by: Jianfang Liu, et al.
Published: (2023-12-01)