Reference EntryDOI
Comparative Molecular Field Analysis (CoMFA)
Hugo Kubinyi
- pp 1555-1574
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Abbreviations 3D D three-dimensional; C D molar concentration of a drug; CBG D corticosteroid binding globulin; CoMFA D comparative molecular field analysis; CoMSIAD comparative molecular similarity indices analysis; GOLPE D generating optimal linear PLS estimations; PLS D partial least squares.Abstract:
Abbreviations 3D D three-dimensional; C D molar concentration of a drug; CBG D corticosteroid binding globulin; CoMFA D comparative molecular field analysis; CoMSIA D comparative molecular similarity indices analysis; GOLPE D generating optimal linear PLS estimations; PLS D partial least squares; PRESS D predictive residual sum of squares; RMS D root mean squares; TBG D testosterone binding globulin.read more
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References
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Journal ArticleDOI
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.
TL;DR: The main features of the CoMFA approach, exemplified by analyses of the affinities of 21 varied steroids to corticosteroid and testosterone-binding globulins, and a number of advances in the methodology of molecular graphics are described.
Journal ArticleDOI
Iterative partial equalization of orbital electronegativity – a rapid access to atomic charges
Johann Gasteiger,Mario Marsili +1 more
TL;DR: In this article, a method for the rapid calculation of atomic charges in σ-bonded and nonconjugated π-systems is presented, where only the connectivities of the atoms are considered.
Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
Journal ArticleDOI
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.
TL;DR: An alternative approach is reported to compute property fields based on similarity indices of drug molecules that have been brought into a common alignment using a Gaussian-type distance dependence, and no singularities occur at the atomic positions.
Book
The practice of medicinal chemistry
TL;DR: Section 1 - General Aspects of Medicinal Chemistry Section 2 - Lead Compound Discovery Strategies Section 3 - Primary Exploration of Structure-Activity Relationships Section 4 - Substituents and Functions: Qualitative and Quantitative aspects of structure- activity Relationships.
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