Results 241 to 250 of about 151,281 (298)

Quantitative structure–property relationships in pharmaceutical research – Part 1

Pharmaceutical Science & Technology Today, 2000
Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of new drugs. Although a QSAR does not completely eliminate the trial and error factor involved in the development of a new drug, it certainly decreases the number of compounds synthesized by facilitating the selection of the most promising examples ...
Manish Grover, Bhupinder Singh, Saranjit Singh   +2 more
exaly   +3 more sources

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

Chemical Reviews, 2012
Tu C Le, Frank R Burden, David A Winkler
exaly   +3 more sources

Interpretation of Quantitative Structure−Property and −Activity Relationships

Journal of Chemical Information and Computer Sciences, 2001
The potential utility of data reduction methods (e.g. principal component analysis) for the analysis of matrices assembled from the related properties of large sets of compounds is discussed by reference to results obtained from solvent polarity scales, ongoing work on solubilities and sweetness properties, and proposed general treatments of toxicities
Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Subhash C. Basak, Emilio Benfenati, Mati Karelson, Uko Maran   +6 more
openaire   +2 more sources

Quantitative structure–property relationships of camptothecins in humans

Cancer Chemotherapy and Pharmacology, 2009
To develop quantitative structure property relationships (QSPR) for the pharmacokinetics and the susceptibility to BCRP-mediated efflux of ten drugs in the camptothecin family of topoisomerase I inhibitors.Pharmacokinetic parameters (total and lactone clearance, total steady-state volume of distribution, and lactone:total area under the curve ratio ...
Chao, Xu, Thomas M, Barchet, Donald E, Mager   +2 more
openaire   +2 more sources

A Stoichiometric Approach to Quantitative Structure—Property Relationships (QSPR).

ChemInform, 2003
An unusual analogy between the quantitative structure-property relationships (QSPR), stoichiometry, chemical thermodynamics, and kinetics is presented. Namely, the conventional ordinary least-squares (OLS) QSPR analysis is modified so as to explicitly minimize the residuals of the species subject to a set of linear relations among the residuals.
Ilie Fishtik, Ravindra Datta
openaire   +2 more sources

A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics

Molecular Informatics, 2022
AbstractThere has been a remarkable increase in the number of biologics, especially monoclonal antibodies, in the market over the last decade. In addition to attaining the desired binding to their targets, a crucial aspect is the ‘developability’ of these drugs, which includes several desirable properties such as high solubility, low viscosity and ...
Kannan Sankar, Kyle Trainor, Levi L. Blazer, Jarrett J. Adams, Sachdev S. Sidhu, Tyler Day, Elizabeth Meiering, Johannes K. X. Maier   +7 more
openaire   +2 more sources

THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS

2003
Abstract is not ...
CRUCIANI, Gabriele, CAROSATI, Emanuele, CLEMENTI, Sergio   +2 more
openaire   +3 more sources

Quantitative structure–property relationships modeling of skin irritation

Toxicology in Vitro, 2009
Interest in developing procedures for estimating skin irritation potential of chemicals has been increasing as a result of concerns regarding animal welfare and costs involved in experimental irritation studies. In response to these concerns, a number of expert systems and quantitative structure-activity relationship (QSAR) models have been proposed ...
Sharath, Golla, Sundar, Madihally, Robert L, Robinson, Khaled A M, Gasem   +3 more
openaire   +2 more sources

Quantitative structure–property relationship modeling of skin sensitization: A quantitative prediction

Toxicology in Vitro, 2009
A quantitative structure-property relationship (QSPR) model for predicting the skin sensitization effects of chemical compounds has been developed. An extensive database of test results from three exclusive test procedures was used for QSPR model development.
Sharath, Golla, Sundar, Madihally, Robert L, Robinson, Khaled A M, Gasem   +3 more
openaire   +2 more sources

Distance-Related Indexes in the Quantitative Structure−Property Relationship Modeling

Journal of Chemical Information and Computer Sciences, 2001
A comparative study of structure-boiling point modeling for a set of 180 acyclic and cyclic hydrocarbons (DS-180) and two of its subsets (one containing a selection of 76 acyclic and cyclic alkanes (DS-76), and the other containing 104 (DS-104) mono- and polycyclic butanes through octanes) using several known and novel distance-related indices is ...
Bono Lui, István Lukovits, Sonja Nikolic, Nenad Trinajstic   +3 more
openaire   +3 more sources