The reverse problem formulation is a technique for solution of integrated process and product design problems from a properties perspective. In this work, an algorithm is introduced for reverse problem formulations using property operators based on molecular signature descriptors. A general framework has been developed for the integration of flowsheet design techniques with the solution of comb...

This work presents the abilities in estimation and prediction of the octanol–water partition coefficient of some para-substituted phenols through the integration of complex structures information by the use of an original molecular descriptors family on the structure–property relationship approach. The proposed approach uses the complex information obtained from para-substituted phenols structu...

In recent years the development of computational techniques that build models to correctly assign chemical compounds to various classes or to retrieve potential drug-like compounds has been an active area of research. These techniques are used extensively at various phases during the drug development process. Many of the best-performing techniques for these tasks, utilize a descriptor-based rep...

The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(a, /?); NOV(/?, a)], where OV and NOV represent the overlapping and, respectively, the nonoverlapping van der Waals volumes of the mo...

Chemical structures of organic compounds are characterized numerically by a variety of structural descriptors computed either from the molecular graph or from the three-dimensional (3D) molecular geometry. Extensive use of such structural descriptors or topological indices has been made in drug design, screening of chemical databases, similarity and diversity assessment, and quantitative struct...

Potential photoactivation of certain pharmaceuticals, cosmetic ingredients and natural products by sunlight (e.g., phenothiazines, arylsulfonamides, or coumarins) has to be considered early on in development in order to avoid serious adverse effects (for example phototoxic or photoallergic reactions). Current clinical trial registration guidelines (FDA May 2003 [1], EMEA Dec. 2002 [2]) recommen...

A novel approach for analysis of structure-activity relationships for sets of active compounds is reported. Molecular similarity relationships are analyzed among compounds with related biological activity based on the evaluation of randomly generated fragment populations. Fragments are randomly generated by iterative bond deletion in molecular graphs and hence depart from those obtained by well...

Quantitative structure-retention relationship (QSRR) analysis is a useful technique capable of relating chromatographic retention time to the chemical structure of a solute. A QSRR study has been carried out on the reversed-phase high-performance liquid chromatography retention times (log tR) of 62 diverse drugs (painkillers) by using molecular descriptors. Multiple linear regression (MLR) is u...

Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para- and meta-benzoic acid, para-phenylacetic a...

the purpose of this work is to develop robust and interpretable quantitative structure”activity relationship (qsar) models for assessing the aquatic toxicity of phenols using a combined set of descriptors encompassing the logp and recently developed variables (monconn-z variables). the used dataset consists of 250 chemicals with toxicity data to the ciliate tetrahymena pyriformis. for each comp...