Results 21 to 30 of about 75,103 (257)
Evaluation of the EVA Descriptor for QSAR Studies: 3. The use of a Genetic Algorithm to Search for Models with Enhanced Predictive Properties (EVA_GA) [PDF]
, 2000 The EVA structural descriptor, based upon calculated fundamental molecular vibrational frequencies, has proved to be an effective descriptor for both QSAR and database similarity calculations.
Turner, D.B., Willett, P.
core +1 more source
Clean Technologies, 2020 Pharmaceuticals in waters represent a worldwide problem of today. Advanced oxidation processes (AOPs) are being researched for elimination of the ecological hazard.
Melanie Voigt +6 more
doaj +1 more source
A QSAR Study on the 4-Substituted Coumarins as Potent Tubulin Polymerization Inhibitors [PDF]
Advanced Pharmaceutical Bulletin, 2020 Purpose: Despite the discovery and synthesis of several anticancer drugs, cancer is still a major life threatening incident for human beings after cardiovascular diseases.
Leila Dinparast, Siavoush Dastmalchi
doaj +1 more source
Ontology of core data mining entities [PDF]
, 2014 In this article, we present OntoDM-core, an ontology of core data mining entities. OntoDM-core defines themost essential datamining entities in a three-layered ontological structure comprising of a specification, an implementation and an application ...
A Bernstein +43 more
core +1 more source
Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus [PDF]
, 2018 Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against ...
Andrew V Stachulski +17 more
core +1 more source
Molecules, 2015 Herpes simplex virus infections have been described in the medical literature for centuries, yet the the drugs available nowadays for therapy are largely ineffective and low oral bioavailability plays an important role on the inefficacy of the treatments.
Juliana F. R. Mello +10 more
doaj +1 more source
QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
core +2 more sources
In Silico Design and Validation of a Novel HPPD-Inhibiting Herbicide Candidate Based on Benzofuran and Arylthioacetic Acid Scaffolds. [PDF]
Chem BiodiversA benzofuran‐triketone hybrid emerged as the most promising 4‐hydroxyphenylpyruvate inhibitor, showing the highest predicted activity and strongest binding compared to the best experimental compound. Free computational tools guided candidate selection, predicted interactions with the enzyme, and confirmed stable binding.
Capucho LR, Cunha EFF, Freitas MP.
europepmc +2 more sources
QSAR Analysis of Natural Lupeol Analogs as Antimalarial agents [PDF]
BIO Web of ConferencesMalaria is an infectious disease that affects millions of people caused by Plasmodium parasite. The growing Plasmodium resistance underscores existing antimalarial drugs and necessities novel antimalarial drugs with high efficiency. Lupeol is a naturally
Rajathei David Mary
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Inductive queries for a drug designing robot scientist [PDF]
, 2010 It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that ...
A. Lingas +10 more
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