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Gazing into the Crystal Ball

Lewis, Richard and Martin, Eric and Ertl, Peter and Hunt, Peter and Duca, Jose (2011) Gazing into the Crystal Ball. Journal of Computer-Aided Molecular Design. ISSN 0920-654X

Abstract

25 years is almost a full career for a scientist, but before looking to the future, we should ask what is really new in the last 25 years, i.e. since 1986? Surprisingly little! Here is a partial but still fairly good list of techniques routinely used by modellers: high throughput docking, high precision docking, free-energy calculations, quantum mechanics, molecular mechanics, distance geometry, molecular dynamics, statistical thermodynamics, conformational searching, scaffold morphing, solvation, QSPR, QSAR, bioavailability predictions, pharmacophores, protein modeling, de novo design, library design, chemical databases and searching, data analysis and visualization, virtual screening, chemometrics, interaction analysis using small molecule and protein x-rays, and FBDD. The majority of these techniques were introduced in the early to mid 1980s, and we think everything on the list except FBDD was introduced by the early 1990’s (many techniques have been re-invented since; the collective memory of the literature seems to be under 10 years and falling). The biggest revolution in computational chemistry over the last 25 years was not a new computational technique, but rather the introduction of Beowulf clusters around 2000, which in just a few years increased processing power by about 100X beyond Moore’s Law for many problems, i.e., it skipped at least a decade. This “suddenly” enabled application of a large number of the techniques from the 1980s to real systems.

Item Type: Article
Date Deposited: 13 Oct 2015 13:14
Last Modified: 13 Oct 2015 13:14
URI: https://oak.novartis.com/id/eprint/6136

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