Visualization of Molecules with Positional Uncertainty

Abstract

Designing new and better chemotherapeutic compounds requires an understanding of the mechanism by which the drugs exert their biological eeects. This involves consideration of the geometry of the active site, determination of the geometry of the drug, and analysis of the t between them. This problem of drug-substrate t, often called the docking problem, can… (More)
DOI: 10.2312/vissym19991025

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