Journal ArticleDOI
Computational design and chemometric QSAR modeling of Plasmodium falciparum carbonic anhydrase inhibitors
TLDR
The novelty of this work consists in not only exploring the structural attributes of bioactive molecules but in predicting in silico the structures of new compounds which may show antimalarial activity.About:
This article is published in Bioorganic & Medicinal Chemistry Letters.The article was published on 2015-01-01. It has received 12 citations till now. The article focuses on the topics: Quantitative structure–activity relationship.read more
Citations
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Novel 1,4-naphthoquinone-based sulfonamides: Synthesis, QSAR, anticancer and antimalarial studies.
Ratchanok Pingaew,Veda Prachayasittikul,Apilak Worachartcheewan,Chanin Nantasenamat,Supaluk Prachayasittikul,Somsak Ruchirawat,Somsak Ruchirawat,Virapong Prachayasittikul +7 more
TL;DR: A novel series of 1,4-naphthoquinones tethered by open and closed chain sulfonamide moieties showed a broad spectrum of cytotoxic activities against all of the tested cancer cell lines including HuCCA-1, HepG2, A549 and MOLT-3 and was suggested for further development as anticancer and antimalarial agents.
Journal ArticleDOI
Recent advances in quantitative structure-activity relationship models of antimalarial drugs.
TL;DR: Due to emerging resistance to the first-line artemisinin-based antimalarials and lack of efficient vaccines and limited chemotherapeutic alternatives, there is an urgent need to develop new antimal...
Journal ArticleDOI
In silico modeling of β-carbonic anhydrase inhibitors from the fungus Malassezia globosa as antidandruff agents.
Shalini Singh,Claudiu T. Supuran +1 more
TL;DR: This study presents QSAR data on a pool of 28 compounds and finds that many compounds in the prediction set seem to possess higher computed activity compared to the presently available M. globosa β-CA inhibitors.
Journal ArticleDOI
Descriptor selection evaluation of binary gravitational search algorithm in quantitative structure-activity relationship studies of benzyl phenyl ether diamidine's antiprotozoal activity and Chalcone's anticancer potency
TL;DR: In this paper, the effect of various gravitational constant functions, G(t), were evaluated on the performance of the newly proposed binary gravitational search algorithm ( BGSA) as a feature selection method for chemical systems.
Journal ArticleDOI
The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
TL;DR: In this article, a group of sulfonamides exhibiting antimicrobial activity was analyzed with the application of quantitative structure-activity/property relationships method using quantum-chemical calculations both in vacuo and in the aquatic environment together with their microbiological activity and chromatographic retention data.
References
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Book
Applied Regression Analysis
Norman R. Draper,Harry Smith +1 more
TL;DR: In this article, the Straight Line Case is used to fit a straight line by least squares, and the Durbin-Watson Test is used for checking the straight line fit.
Book
Cluster Analysis
TL;DR: This fourth edition of the highly successful Cluster Analysis represents a thorough revision of the third edition and covers new and developing areas such as classification likelihood and neural networks for clustering.
Journal ArticleDOI
Genome sequence of the human malaria parasite Plasmodium falciparum
Malcolm J. Gardner,Neil Hall,Eula Fung,Owen White,Matthew Berriman,Richard W. Hyman,Jane M. Carlton,Arnab Pain,Karen E. Nelson,Sharen Bowman,Ian T. Paulsen,Keith D. James,Jonathan A. Eisen,Kim Rutherford,Steven L. Salzberg,Alister Craig,Sue Kyes,Man Suen Chan,Vishvanath Nene,Shamira J. Shallom,Bernard B. Suh,Jeremy Peterson,Samuel V. Angiuoli,Mihaela Pertea,Jonathan E. Allen,Jeremy D. Selengut,Daniel H. Haft,Michael W. Mather,Akhil B. Vaidya,David M. A. Martin,Alan H. Fairlamb,Martin Fraunholz,David S. Roos,Stuart A. Ralph,Geoffrey I. McFadden,Leda M. Cummings,G. Mani Subramanian,Christopher J. Mungall,J. Craig Venter,Daniel J. Carucci,Stephen L. Hoffman,Chris I. Newbold,Ronald W. Davis,Claire M. Fraser,Bart Barrell +44 more
TL;DR: The genome sequence of P. falciparum clone 3D7 is reported, which is the most (A + T)-rich genome sequenced to date and is being exploited in the search for new drugs and vaccines to fight malaria.
Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.