Add to ORKGAbstract: Whole-molecule descriptors are obtained computationally from molecular structures using a variety of programs. Their applications are reviewed in the areas of solubility, bioavailability, bio- and nonbio-degradability and toxicity. I. INTRODUCTION AND SCOPE Although there is no hard dividing line, many of the manifestations of molecular structure fall into one of two major classes: (i) the influence of a specific portion of the molecule (as occurs with pharmacophores, fatty tails
Quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship...
Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction ...
With the increase of performances of computers, predictive methods were developed from years to acce...
Abstract: The use of descriptors based on local properties calculated at the molecular surface for Q...
The aim of the present paper is to present the methodology of the molecular descriptors family (MDF)...
The main objective of this paper is todescribe briefly the applications and methodologies involved i...
We review the development and application of the Simplex approach for the solution of various QSAR/Q...
A review with 234 refs. Biol. properties of chem. compds. depend in a very sensitive way on their c...
The elucidation of a set of chemical/physical properties modulating the relationship between the che...
In this chapter, we review our QSAR research in the prediction of toxicities, bioactivities and prop...
A relevant aspect in quantitative structure-activity (QSAR) and structure-selectivity (QSSR) relatio...
Abstract Two dynamic techniques recently developed to account for conformational flexibility of chem...
Abstract: This paper is the first in a possible series dedicated to molecular modelling techniques t...
Recently, fragment-based drug design has been established as a crucial strategy for hit identificati...
The search for new compounds with a given biological activity requires enormous effort in terms of m...
Quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship...
Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction ...
With the increase of performances of computers, predictive methods were developed from years to acce...
Abstract: The use of descriptors based on local properties calculated at the molecular surface for Q...
The aim of the present paper is to present the methodology of the molecular descriptors family (MDF)...
The main objective of this paper is todescribe briefly the applications and methodologies involved i...
We review the development and application of the Simplex approach for the solution of various QSAR/Q...
A review with 234 refs. Biol. properties of chem. compds. depend in a very sensitive way on their c...
The elucidation of a set of chemical/physical properties modulating the relationship between the che...
In this chapter, we review our QSAR research in the prediction of toxicities, bioactivities and prop...
A relevant aspect in quantitative structure-activity (QSAR) and structure-selectivity (QSSR) relatio...
Abstract Two dynamic techniques recently developed to account for conformational flexibility of chem...
Abstract: This paper is the first in a possible series dedicated to molecular modelling techniques t...
Recently, fragment-based drug design has been established as a crucial strategy for hit identificati...
The search for new compounds with a given biological activity requires enormous effort in terms of m...
Quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship...
Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction ...
With the increase of performances of computers, predictive methods were developed from years to acce...