相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Method and model comparison by sum of ranking differences in cases of repeated observations (ties)
Klara Kollar-Hunek et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2013)
QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna
Kunal Roy et al.
JOURNAL OF HAZARDOUS MATERIALS (2013)
Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling
Andreas Jurik et al.
MOLECULAR INFORMATICS (2013)
Analysis of van der Waals surface area properties for human ether-a-go-go-related gene blocking activity: computational study on structurally diverse compounds
N. S. H. N. Moorthy et al.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2012)
Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors
N. S. Hari Narayana Moorthy et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2011)
Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents
Sehan Lee et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Sum of ranking differences for method discrimination and its validation: comparison of ranks with random numbers
Karoly Heberger et al.
JOURNAL OF CHEMOMETRICS (2011)
PaDEL-Descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints
Chun Wei Yap
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Topological, hydrophobicity, and other descriptors on α-glucosidase inhibition: a QSAR study on xanthone derivatives
N.S. Hari Narayana Moorthy et al.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2011)
Structural feature study of benzofuran derivatives as farnesyltransferase inhibitors
N. S. Hari Narayana Moorthy et al.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2011)
hERG binding feature analysis of structurally diverse compounds by QSAR and fragmental analysis
N. S. Hari Narayana Moorthy et al.
RSC ADVANCES (2011)
Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model
David S. Palmer et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model
Christopher R. Corbeil et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
QSAR Analysis of Isosteviol Derivatives as α-Glucosidase Inhibitors with Element Count and Other Descriptors
N. S. Hari Narayana Moorthy et al.
Letters in Drug Design & Discovery (2010)
QSTR with extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse aromatic compounds to Tetrahymena pyriformis using chemometric tools
Kunal Roy et al.
CHEMOSPHERE (2009)
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Binary QSAR model for classification of hERG potassium channel blockers
Khac-Minh Thai et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2008)
Predicting physical-chemical properties of compounds from molecular structures by recursive neural networks
Luca Bernazzani et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Estimation of absolute free energies of hydration using continuum methods: Accuracy of partial, charge models and optimization of nonpolar contributions
RC Rizzo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Free energies of hydration from a generalized Born model and an ALL-atom force field
WL Jorgensen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Calculation of the free energy of solvation from molecular dynamics simulations
PFB Goncalves et al.
PURE AND APPLIED CHEMISTRY (2004)
POPS: a fast algorithm for solvent accessible surface areas at atomic and residue level
L Cavallo et al.
NUCLEIC ACIDS RESEARCH (2003)
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators
E Gallicchio et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Solvation model based on weighted solvent accessible surface area
JM Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
分享论文
