✦ LIBER ✦

A characterization of molecular similarity methods for property prediction

✍ Scribed by Mark Johnson; Subhash Basak; Gerald Maggiora

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 487 KB
Volume: 11
Category: Article
ISSN: 0895-7177
DOI: 10.1016/0895-7177(88)90569-9

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular similarity methods are providing new tools for searching molecular databases, selecting compounds for drug screening, predicting molecular properties and modeling drug receptor sites (Johnson et al., 1987; Maggiora et al., 1987). This paper positions these methods amongst the more traditional a priori and algebraic methods for predicting property values and for finding a compound with a desired property value.

Instances where these methods may complement each other are also noted.

📜 SIMILAR VOLUMES

Property prediction by correlations base

Property prediction by correlations based on similarity of molecular structures

✍ Mordechai Shacham; Neima Brauner; Georgi Cholakov St.; Roumiana P. Stateva 📂 Article 📅 2004 🏛 American Institute of Chemical Engineers 🌐 English ⚖ 128 KB 👁 2 views

Molecular Similarity Concept and Its Use

✍ M. I. Skvortsova; I. V. Stankevich; V. A. Palyulin; N. S. Zefirov 📂 Article 📅 2007 🏛 John Wiley and Sons ⚖ 11 KB

A comparative study of molecular similar

A comparative study of molecular similarity, statistical, and neural methods for predicting toxic modes of action

✍ Subhash C. Basak; Gregory D. Grunwald; George E. Host; Gerald J. Niemi; Steven P 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 73 KB

A molecular property approach for the re

A molecular property approach for the response prediction of the thermal conductivity detector

✍ Eugene F. Barry; Douglas M. Rosie 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 751 KB

Comparison of sequences as a method for

Comparison of sequences as a method for evaluation of the molecular similarity

✍ B. Jerman-Blaẑiĉ; I. Fabiĉ; M. Randić 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 1014 KB

String comparison techniques were developed and applied for measuring the molecular similarity of chemical structures. The molecular structures were encoded as a sequence of numbers representing counts of paths of different lengths. The similarity index between two compounds was calculated as the di

Quantitative measures of molecular simil

Quantitative measures of molecular similarity: Methods to analyze transition-state analogs for enzymatic reactions

✍ Carey K. Bagdassarian; Benjamin B. Braunheim; Vern L. Schramm; Steven D. Schwart 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 700 KB

A formalism is presented for quantifying the similarity between any two molecules. The chemical descriptor used for comparison is the molecular electrostatic potential at the van der Waals surface. Thus, both the spatial properties of a molecule and its chemical features are captured in this approac