Gazing into the crystal ball; the future of computer-aided drug design
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There is nothing new under the sun
Twenty-five 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 1990s (many techniques...