Increasing the virtual screening quality to identify adrenergic β2 receptor ligands using classification trees

Istyastono, Enade Perdana

doi:10.1063/1.4958512

Cited by 2 publications

(2 citation statements)

References 29 publications

(70 reference statements)

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“…They used the area under the ROC curves to evaluate a set of screening studies. 47 Ballester et al conducted hierarchical virtual screening to discover new molecular scaffolds for antibacterial drug leads. 48 Using the combination of shape-based method for rapid screening and molecular docking for reliable screening, they were able to explore truly large and diverse databases.…”

Section: Application Of Vs In Drug Discoverymentioning

confidence: 99%

Development and Testing of Druglike Screening Libraries

Wang

Xie

2018

J. Chem. Inf. Model.

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Although significant advances in experimental high throughput screening (HTS) have been made for drug lead identification, in silico virtual screening (VS) is indispensable owing to its unique advantage over experimental HTS, target-focused, cheap, and efficient, albeit its disadvantage of producing false positive hits. For both experimental HTS and VS, the quality of screening libraries is crucial and determines the outcome of those studies. In this paper, we first reviewed the recent progress on screening library construction. We realized the urgent need for compiling high-quality screening libraries in drug discovery. Then we compiled a set of screening libraries from about 20 million druglike ZINC molecules by running fingerprint-based similarity searches against known drug molecules. Lastly, the screening libraries were objectively evaluated using 5847 external actives covering more than 2000 drug targets. The result of the assessment is very encouraging. For example, with the Tanimoto coefficient being set to 0.75, 36% of external actives were retrieved and the enrichment factor was 13. Additionally, drug target family specific screening libraries were also constructed and evaluated. The druglike screening libraries are available for download from https://mulan.pharmacy.pitt.edu.

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Section: Application Of Vs In Drug Discoverymentioning

confidence: 99%

Development and Testing of Druglike Screening Libraries

Wang

Xie

2018

J. Chem. Inf. Model.

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“…In silico test is a test which is done through computer simulation. In silico test has become the method used to initiate the discovery of new drug compounds and to improve efficiency in the optimization of mother compound activity [ 27 ]. The activity of the drug compound synthesized can be predicted from the energy of interaction between site of action and ligand molecules.…”

Section: Introductionmentioning

confidence: 99%

Quantitative Structure-Cytotoxic Activity Relationship 1-(Benzoyloxy)urea and Its Derivative

Hardjono

Siswodihardjo²,

Pramono³

et al. 2016

CDDT

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Drug development is originally carried out on a trial and error basis and it is cost-prohibitive. To minimize the trial and error risks, drug design is needed. One of the compound development processes to get a new drug is by designing a structure modification of the mother compound whose activities are recognized. A substitution of the mother compounds alters the physicochemical properties: lipophilic, electronic and steric properties. In Indonesia, one of medical treatments to cure cancer is through chemotherapy and hydroxyurea. Some derivatives, phenylthiourea, phenylurea, benzoylurea, thiourea and benzoylphenylurea, have been found to be anticancer drug candidates. To predict the activity of the drug compound before it is synthesized, the in-silico test is required. From the test, Rerank Score which is the energy of interaction between the receptor and the ligand molecule is then obtained. Hydroxyurea derivatives were synthesized by modifying Schotten-Baumann’s method by the addition of benzoyl group and its homologs resulted in the increase of lipophilic, electronic and steric properties, and cytotoxic activity. Synthesized compounds were 1-(benzoyloxy)urea and its derivatives. Structure characterization was obtained by the spectrum of UV, IR, H NMR, C NMR and Mass Spectrometer. Anticancer activity was carried out using MTT method on HeLa cells. The Quantitative Structure-Cytotoxic Activity Relationships of 1-(benzoyloxy)urea compound and its derivatives was calculated using SPSS. The chemical structure was described, namely: ClogP, π, σ, RS, CMR and Es; while, the cytotoxic activity was indicated by log (1 / IC50). The results show that the best equation of Quantitative Structure-Cytotoxic Activity Relationships (QSAR) of 1- (benzoyloxy)urea compound and its derivatives is Log 1/IC50 = - 0.205 (+ 0.068) σ – 0.051 (+ 0.022) Es – 1.911 (+ 0.020)

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Increasing the virtual screening quality to identify adrenergic β2 receptor ligands using classification trees

Cited by 2 publications

References 29 publications

Development and Testing of Druglike Screening Libraries

Development and Testing of Druglike Screening Libraries

Quantitative Structure-Cytotoxic Activity Relationship 1-(Benzoyloxy)urea and Its Derivative

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