PMID: 11911698Mar 26, 2002Paper

E-state modeling of HIV-1 protease inhibitor binding independent of 3D information

Journal of Chemical Information and Computer Sciences
Hlaing Hlaing Maw, Lowell H Hall

Abstract

Data for HIV-1 protease inhibitors (in vitro enzyme binding) were used as a training set to develop a QSAR model based on topological descriptors, including two hydrogen E-state indices, along with a molecular connectivity chi and a kappa shape index. A statistically satisfactory four-variable model was obtained for the 32 compounds in the training set, r2 = 0.86, s = 0.60, and q2 = 0.79, without the use of information from 3D geometries or detailed interaction energy calculations. The model was validated through the prediction of 15 compounds in the external test set, yielding a mean absolute error, MAE, = 0.82. Structure interpretation is given for each variable to assist in the design of new compounds. Structure features emphasized in the model include hydrogen bond donating ability, nonpolar groups, skeletal branching, and molecular globularity. On the basis of these statistical criteria, this E-state model may be considered useful for prediction of pIC50 values for new HIV-1 protease inhibitors.

References

Nov 1, 1992·Trends in Genetics : TIG·J Karn, M A Graeble
Aug 1, 1991·Journal of Medicinal Chemistry·M W MoonV H Sethy
Jul 1, 1988·Proceedings of the National Academy of Sciences of the United States of America·N E KohlI S Sigal
Apr 8, 1999·Journal of Chemical Information and Computer Sciences·J D Gough, L H Hall
Jul 17, 1999·SAR and QSAR in Environmental Research·R GozalbesF Derouin
Mar 30, 2001·Journal of Chemical Information and Computer Sciences·J Huuskonen
Apr 17, 1987·Science·M H Mather, B D Roitberg

❮ Previous
Next ❯

Citations

Oct 14, 2003·Bioorganic & Medicinal Chemistry Letters·Kunal RoyAchintya Saha
May 16, 2003·SAR and QSAR in Environmental Research·K Rose, L H Hall
Jan 5, 2002·Journal of Molecular Graphics & Modelling·L H Hall, L B Kier
Dec 4, 2003·Journal of Computational Chemistry·Xavier Gironés, Ramon Carbó-Dorca
Feb 3, 2011·Journal of Enzyme Inhibition and Medicinal Chemistry·N S Hari Narayana MoorthyPedro A Fernandes
Apr 23, 2005·SAR and QSAR in Environmental Research·L H Hall, L M Hall

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Journal of Chemical Information and Computer Sciences
J Huuskonen
SAR and QSAR in Environmental Research
L B Kier, L H Hall
© 2022 Meta ULC. All rights reserved