Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors

Descriptors from Molecular Geometry

and his main research activities concern chemometrics in all his aspects, the study of quantitative structure–activity relationships (QSAR), molecular descriptors, multicriteria decision making, and software development. President of the Italian Chemometric Society and member of the editorial advisory boards of relevant scientific reviews, he is full Professor of Chemometrics at the Department ...

on the comparison of keyword and semantic-context methods of learning new vocabulary meaning

the rationale behind the present study is that particular learning strategies produce more effective results when applied together. the present study tried to investigate the efficiency of the semantic-context strategy alone with a technique called, keyword method. to clarify the point, the current study seeked to find answer to the following question: are the keyword and semantic-context metho...

Efficient geometry optimization of molecular clusters

Distribution-Based Descriptors of the Molecular Shape

A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors. Despite the huge importance of this area of the research there is still a need for the further development of the simple, intuitive, easily calculable, specific and size-invariant parameters of the molecular s...

RED: A Set of Molecular Descriptors Based on Re'nyi Entropy

New molecular descriptors, RED (Renyi entropy descriptors), based on the generalized entropies introduced by Renyi are presented. Topological descriptors based on molecular features have proven to be useful for describing molecular profiles. Renyi entropy is used as a variability measure to contract a feature-pair distribution composing the descriptor vector. The performance of RED descriptors ...