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

Tópicos

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Resumo

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.

Resumo Limpo

describ comput method plane best fit pbf quantifi character d charact molecul method rapid amen analysi larg divers data set compar pbf altern literatur method use assess d charact appli method divers data set fragmentlik druglik natur product compound librari show exemplar fragment librari underexploit potenti d charact fragmentlik chemic space druglik molecul librari examin predomin d charact

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