Journal ArticleDOI
Database diversity assessment: new ideas, concepts, and tools.
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TLDR
Methods for categorizing compounds into groups or series based on their ring-system content, using precalculated structure-based hashcodes and an indepen- dent technique for diversity assessment called the ’saturation diversity‘ approach are developed.Abstract:
We present some new ideas for characterizing and comparing largechemical databases. The comparison of the contents of large databases is nottrivial since it implies pairwise comparison of hundreds of thousands ofcompounds. We have developed methods for categorizing compounds into groupsor series based on their ring-system content, using precalculatedstructure-based hashcodes. Two large databases can then be compared bysimply comparing their hashcode tables. Furthermore, the number of distinctring-system combinations can be used as an indicator of database diversity.We also present an indepen- dent technique for diversity assessment calledthe ’saturation diversity‘ approach. This method is based on picking as manymutually dissimilar compounds as possible from a database or a subsetthereof. We show that both methods yield similar results. Since the twomethods measure very different properties, this probably says more about theproperties of the databases studied than about the methods.read more
Citations
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Journal ArticleDOI
Lessons learnt from assembling screening libraries for drug discovery for neglected diseases.
Ruth Brenk,Alessandro Schipani,Daniel James,Agata Krasowski,Ian H. Gilbert,Julie A. Frearson,Paul G. Wyatt +6 more
TL;DR: Computational and experimental characterisation of the general screening library revealed that the selected compounds showed a broad range of lead‐like space, showed a high degree of structural integrity and purity, and demonstrated appropriate solubility for the purposes of biochemical screening.
Journal ArticleDOI
Structural diversity of organic chemistry. A scaffold analysis of the CAS Registry.
Alan H. Lipkus,Qiong Yuan,Karen A. Lucas,Susan A. Funk,William Bartelt,Roger J. Schenck,Anthony J. Trippe +6 more
TL;DR: By analyzing the scaffold content of the CAS Registry, this work believes this power law is evidence that the minimization of synthetic cost has been a key factor in shaping the known universe of organic chemistry.
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Comparison of the NCI open database with seven large chemical structural databases.
TL;DR: The NCI database has by far the highest number of compounds that are unique to it, and each appears to have its own niche and thus "raison d'être".
Journal ArticleDOI
Synthesis of Natural-Product-Like Molecules with Over Eighty Distinct Scaffolds
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Scaffold diversity of natural products: inspiration for combinatorial library design
TL;DR: An application of the self-organizing map technique is presented for natural product-derived compound and library design and compares properties and pharmacophoric features of drugs and natural products.
References
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Book
Probability: Theory and Examples
TL;DR: In this paper, a comprehensive introduction to probability theory covering laws of large numbers, central limit theorem, random walks, martingales, Markov chains, ergodic theorems, and Brownian motion is presented.
Journal ArticleDOI
The Properties of Known Drugs. 1. Molecular Frameworks
Guy W. Bemis,Murcko Mark A +1 more
TL;DR: This work uses shape description methods to analyze a database of commercially available drugs and prepares a list of common drug shapes, finding that the diversity of shapes in the set of known drugs is extremely low.
Journal ArticleDOI
Atom pairs as molecular features in structure-activity studies: definition and applications
Journal ArticleDOI
Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
Eric J. Martin,Jeffrey M. Blaney,Michael A. Siani,David C. Spellmeyer,Alexander Wong,Walter H. Moos +5 more
TL;DR: New methods to quantify molecular diversity using descriptors that characterize lipophilicity, shape and branching, chemical functionality, and specific binding features are described and quantify the overall diversity accessible to different families of combinatorial chemistry.