OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data
TLDR
The VirtualToxLab is an in silico technology for estimating the toxic potential--endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity--of drugs, chemicals and natural products by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D.About:
This article is published in Toxicology Letters.The article was published on 2015-01-22 and is currently open access. It has received 90 citations till now. The article focuses on the topics: Nuclear receptor & In silico.read more
Citations
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Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds
TL;DR: A compound library of over 606 million compounds for binding at the recently solved crystal structure of the main protease (Mpro) of SARS-CoV-2 is screened, finding 12 purchasable compounds, with binding affinity to the target protease that is predicted to be more favorable than that of the cocrystallized peptidomimetic compound.
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Endocrine activity of alternatives to BPA found in thermal paper in Switzerland.
Daniela M. Goldinger,Anne-Laure Demierre,Otmar Zoller,Heinz Rupp,Hans Reinhard,Roxane Magnin,Thomas W. Becker,Martine Bourqui-Pittet +7 more
TL;DR: A substitution of BPA by BPF and BPS should be considered with caution, since they exhibit almost a similar endocrine activity as BPA, however further analyses are needed to better characterize their effects on the hormonal system.
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Computational methods and tools to predict cytochrome P450 metabolism for drug discovery.
TL;DR: This review presents important, recent developments in the computational prediction of cytochrome P450 (CYP) metabolism in the context of drug discovery and summarizes the different approaches taken, such as rule‐based methods, machine learning, data mining, quantum chemical methods, molecular interaction fields, and docking.
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Eco-toxicity and human estrogenic exposure risks from OH-initiated photochemical transformation of four phthalates in water: A computational study.
TL;DR: Investigation of eco-toxicity and human estrogenic exposure risks of four phthalates and TPs during the OH-initiated photochemical process found H-transfer TPs were less harmful than OH-addition TPs, but some of them still have aquatic toxicity and estrogenic activity.
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Trends in predictive biodegradation for sustainable mitigation of environmental pollutants: Recent progress and future outlook
TL;DR: The feasibility of in-silico techniques, together with the computational framework, has been applied to predictive bioremediation aiming to clean-up contaminants, toxicity evaluation, and possibilities for the degradation of complex recalcitrant compounds as discussed by the authors.
References
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VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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Molecular properties that influence the oral bioavailability of drug candidates.
Daniel F. Veber,Stephen R. Johnson,Hung-Yuan Cheng,Brian R. Smith,Keith W. Ward,Kenneth D. Kopple +5 more
TL;DR: Reduced molecular flexibility, as measured by the number of rotatable bonds, and low polar surface area or total hydrogen bond count are found to be important predictors of good oral bioavailability, independent of molecular weight.
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Developmental effects of endocrine-disrupting chemicals in wildlife and humans.
TL;DR: Mechanisms underlying the disruption of the development of vital systems, such as the endocrine, reproductive, and immune systems, are discussed with reference to wildlife, laboratory animals, and humans.
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Drug-like properties and the causes of poor solubility and poor permeability
TL;DR: There are currently about 10000 drug-like compounds, and true diversity does not exist in experimental combinatorial chemistry screening libraries because current ADME experimental screens are multi-mechanisms, and predictions get worse as more data accumulates.
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Developmental effects of endocrine-disrupting chemicals in wildlife and humans
TL;DR: Mechanisms underlying the disruption of the development of vital systems, such as the endocrine, reproductive, and immune systems, are discussed with reference to wildlife, laboratory animals, and humans.