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最佳拟合面：一种用于描述分子三维结构的新方法。

Plane of best fit: a novel method to characterize the three-dimensionality of molecules.

机构信息

Cancer Research UK Cancer Therapeutics Unit, Division of Cancer Therapeutics, The Institute of Cancer Research, 15 Cotswold Road, Sutton, Surrey, SM2 5NG, UK.

出版信息

J Chem Inf Model. 2012 Oct 22;52(10):2516-25. doi: 10.1021/ci300293f. Epub 2012 Sep 26.

DOI:10.1021/ci300293f
PMID:23009689
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3477823/
Abstract

We describe a computational method, plane of best fit (PBF), to quantify and characterize the 3D character of molecules. This method is rapid and amenable to analysis of large diverse data sets. We compare PBF with alternative literature methods used to assess 3D character and apply the method to diverse data sets of fragment-like, drug-like, and natural product compound libraries. We show that exemplar fragment libraries underexploit the potential of 3D character in fragment-like chemical space and that drug-like molecules in the libraries examined are predominantly 2D in character.

摘要

我们描述了一种计算方法，最佳拟合平面（PBF），用于量化和描述分子的 3D 特征。该方法快速且适用于分析大型多样数据集。我们将 PBF 与用于评估 3D 特征的替代文献方法进行了比较，并将该方法应用于不同的片段样、药物样和天然产物化合物文库数据集。我们表明，范例片段文库在片段样化学空间中未能充分利用 3D 特征的潜力，并且所检查的文库中的药物样分子主要是 2D 特征。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/383c2e6c6e13/ci-2012-00293f_0014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/f5ce42a8f61b/ci-2012-00293f_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/98cc004bfe6c/ci-2012-00293f_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/c470598895ef/ci-2012-00293f_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/267791e3a041/ci-2012-00293f_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/8c41726f4f89/ci-2012-00293f_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/9e080a31bd9c/ci-2012-00293f_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/de5bb492b46f/ci-2012-00293f_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/710bdc25eb3b/ci-2012-00293f_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/874447d5a562/ci-2012-00293f_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/06fac6188ade/ci-2012-00293f_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/b9de31cc155c/ci-2012-00293f_0013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/383c2e6c6e13/ci-2012-00293f_0014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/f5ce42a8f61b/ci-2012-00293f_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/98cc004bfe6c/ci-2012-00293f_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/c470598895ef/ci-2012-00293f_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/267791e3a041/ci-2012-00293f_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/8c41726f4f89/ci-2012-00293f_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/9e080a31bd9c/ci-2012-00293f_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/de5bb492b46f/ci-2012-00293f_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/710bdc25eb3b/ci-2012-00293f_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/874447d5a562/ci-2012-00293f_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/06fac6188ade/ci-2012-00293f_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/b9de31cc155c/ci-2012-00293f_0013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a254/3477823/383c2e6c6e13/ci-2012-00293f_0014.jpg

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