QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

QSAR Study on ACE Inhibitors by Using OSC-PLS Algorithm

(2015) Hai-Xia Long et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

coral Software: QSAR for Anticancer Agents

(2011) Emilio Benfenati et al.   Chemical Biology & Drug Design

QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

(2011) Laverne M.A. Mullen et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy

(2011) A.P. Toropova et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Ligand and Structure Based Virtual Screening Strategies for Hit-Finding and Optimization of Hepatitis C Virus (HCV) Inhibitors

(2011) G. Melagraki et al.   CURRENT MEDICINAL CHEMISTRY

The first pharmacophore model for potent G protein-coupled receptor 119 agonist

(2011) Xiaoyun Zhu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Protein-based alignment in 3D-QSAR of FBPase inhibitors

(2011) Ping Yi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain

(2011) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Perindopril for the treatment of hypertension

(2011) Lorenzo Ghiadoni   EXPERT OPINION ON PHARMACOTHERAPY

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

(2011) Partha Pratim Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

(2011) A. P. Toropova et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulations

(2011) Hironori Kokubo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Novel amino acids indices based on quantum topological molecular similarity and their application to QSAR study of peptides

(2010) Bahram Hemmateenejad et al.   AMINO ACIDS

Computational structure–activity relationship analysis of small-molecule agonists for human formyl peptide receptors

(2010) Andrei I. Khlebnikov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Relation between second and third geometric-arithmetic indices of trees

(2010) Boris Furtula et al.   JOURNAL OF CHEMOMETRICS

Domain decomposition-based structural condensation of large protein structures for understanding their conformational dynamics

(2010) Jae In Kim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

(2010) Alla P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

(2010) Alla Toropova et al.   Open Chemistry

Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy

(2010) Alla Toropova et al.   Open Chemistry

Canonical Measure of Correlation ( CMC ) and Canonical Measure of Distance ( CMD ) between sets of data. Part 1. Theory and simple chemometric applications

(2009) R. Todeschini et al.   ANALYTICA CHIMICA ACTA

3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity

(2009) Sofie Van Damme et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Applications of Bond-Based 3D-Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification

(2009) Juan A. Castillo-Garit et al.   Quantitative structure-activity relationships & combinatorial science

QSAR model for alignment-free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding HP-lattice networks

(2008) Santiago Vilar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New descriptors of amino acids and their application to peptide QSAR study

(2008) Zhi-hua Lin et al.   PEPTIDES