نتایج جستجو برای: comfa

تعداد نتایج: 358  

Journal: :Journal of medicinal chemistry 1994
A N Jain K Koile D Chapman

We describe a new method, Compass, for predicting the biological activities of molecules based on the activities and three-dimensional structures of other molecules. The method improves on previous techniques by representing only the surface of molecules, by incorporating a nonlinear statistical method, and by automatically choosing conformations and alignments of molecules. We use a benchmark ...

Journal: :Journal of medicinal chemistry 2001
X Huang T Liu J Gu X Luo R Ji Y Cao H Xue J T Wong B L Wong G Pei H Jiang K Chen

With flavone as a structural template, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies and ab initio calculations were performed on a series of flavonoids. A reasonable pharmacophore model was built through CoMFA, CoMSIA, and HQSAR analyses and electrostatic potential calculations. A plausible binding mode for flavonoids with GABA(A) receptors was rationalized. ...

Journal: :Journal of molecular graphics & modelling 2001
N E Jewell D B Turner P Willett G J Sexton

Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a program for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA experiments with several literature datase...

Journal: :Molecular pharmacology 2002
Richard A Hughes Trudi Harris Emile Altmann David McAllister Ross Vlahos Alan Robertson Mark Cushman Zhiqiang Wang Alastair G Stewart

2-Methoxyestradiol (2-MEO), a metabolite of estrogen, is an attractive lead compound for the development of novel antitumor and anti-inflammatory agents, because it embodies antiproliferative and antiangiogenic activities in one molecule. However, the affinity of 2-MEO for the estrogen receptor would lead to undesirable side effects. As a prelude to the design of 2-MEO-like compounds with an op...

Journal: :Molecules 2013
Weimin Ding Miao Sun Shaman Luo Tao Xu Yibo Cao Xiufeng Yan Yang Wang

Betulinic acid (BA) is a natural product that exerts its cytotoxicity against various malignant carcinomas without side effects by triggering the mitochondrial pathway to apoptosis. Betulin (BE), the 28-hydroxyl analog of BA, is present in large amounts (up to 30% dry weight) in the outer bark of birch trees, and shares the same pentacyclic triterpenoid core as BA, yet exhibits no significant c...

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