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Molecular van der Waals space and topological indices from the distance matrix.
A comparative study of 36 molecular descriptors derived from the topological distance matrix and van der Waals space is carried out within this paper. They are partitioned into 16 generalized… Expand
Multiconformational Minimal Steric Difference. Structure‐Acetylcholinesterase Hydrolysis Rates Relations for Acetic Acid Esters
This note presents the multiconformational MTD method and its application in a QSAR for acetylcholinesterase catalysed hydrolysis rates of a series of 25 acetic acid esters. Multiconformational MTD… Expand
Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method
Molecular modeling and MTD methods are useful tools to assess both qualitative(SAR) and quantitative (QSAR) chemical structure-biological activity relationships. The… Expand
QSAR MODELLING OF ANTI-HIV ACTIVITY WITH HEPT DERIVATIVES
We performed studies upon an extended series of 79 HEPT ligands (1-[(2hydroxyethoxy)methyl]-6-(phenylthio)thymine), inhibitors of HIV reverse-transcriptase – RT, with anti-HIV biological activity,… Expand
Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors
Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins
Cross validation and results with test series indicate similar predictive power for the CoMFA and the much less CPU-time consuming MTD method. We present an MTD analysis for the binding of a series… Expand
Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface
A quantitative structure-property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes)… Expand
QSAR by Minimal Topological Difference[s]. Post-Modern Perspectives.
- C. Duda-Seiman, D. Duda-Seiman, D. Ciubotariu, M. Putz
- Computer Science, Medicine
- Current medicinal chemistry
In the context of reconsidering the quantitative structure-activity relationship (QSAR) methods at the economically level, vis the optimization rules of OECD, the present review unfolds the key features of Minimal Sterical, Monte-Carlo, and Minimal Topological Difference (MTD) methods, developed for the quantitative treatment of the relations between biological chemical compounds (drugs, pesticides, and so on) and their structures. Expand
Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA
Molecular Descriptors for Quantitative Structure-Toxicity Relationship (QSTR). II. Three Ovality Molecular Descriptors and Their Use in Modeling the Toxicity of Aliphatic Alcohols on Tetrahymena…
VICENTIU VLAIA1*, TUDOR OLARIU1, CIPRIAN CIUBOTARIU2, MIHAI MEDELEANU3, LAVINIA VLAIA1, DAN CIUBOTARIU1 1 “Victor Babes” University of Medicine and Pharmacy, Faculty of Pharmacy, Department of… Expand