Results 1 to 10 of about 813,118 (174)
Stochastic machine learning via sigma profiles to build a digital chemical space. [PDF]
Proc Natl Acad Sci U S AThis work establishes a different paradigm on digital molecular spaces and their efficient navigation by exploiting sigma profiles. To do so, the remarkable capability of Gaussian processes (GPs), a type of stochastic machine learning model, to correlate and predict physicochemical properties from sigma profiles is demonstrated, outperforming state-of ...
Abranches DO, Maginn EJ, Colón YJ.
europepmc +3 more sources
Molecules, 2023 Neurodegeneration is a slow and progressive loss of neuronal cells or their function in specific regions of the brain or in the peripheral system.
Daniele Zampieri +8 more
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Definition of the σ(W) regulon of Bacillus subtilis in the absence of stress. [PDF]
PLoS ONE, 2012 Bacteria employ extracytoplasmic function (ECF) sigma factors for their responses to environmental stresses. Despite intensive research, the molecular dissection of ECF sigma factor regulons has remained a major challenge due to overlaps in the ECF sigma
Jessica C Zweers +4 more
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Developing deep learning-based large-scale organic reaction classification model via sigma-profiles
Green Chemical EngineeringAdvanced technologies like deep learning have accelerated the discovery of novel chemical reactions, especially in the field of organic synthesis. With hundreds of thousands of reactions available for reference, one way to effectively leverage them is by
Wenlong Wang +3 more
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Sigma profiles in deep learning: towards a universal molecular descriptor
Chemical Communications, 2022 Sigma profiles are shown to be universal molecular descriptors in the prediction of material properties using powerful deep learning methodologies.
Dinis O. Abranches +3 more
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Digital Chemical Engineering, 2022 COSMOSAC is a model that allows apriori predictions of activity coefficients for characterizing solute-solvent interactions. The method requires the input of sigma profile, the charge distribution on the surface of the molecules, which can be obtained ...
Jia-Lin Kang +3 more
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Model of daytime emissions of electronically-vibrationally excited products of O3 and O2 photolysis: application to ozone retrieval [PDF]
Annales Geophysicae, 2006 The traditional kinetics of electronically excited products of O3 and O2 photolysis is supplemented with the processes of the energy transfer between electronically-vibrationally excited levels O2(a1Δg, v) and O2(b1Σ+g, v), excited atomic
V. A. Yankovsky, R. O. Manuilova
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A Mycobacterium tuberculosis sigma factor network responds to cell-envelope damage by the promising anti-mycobacterial thioridazine. [PDF]
PLoS ONE, 2010 Novel therapeutics are urgently needed to control tuberculosis (TB). Thioridazine (THZ) is a candidate for the therapy of multidrug and extensively drug-resistant TB.We studied the impact of THZ on Mycobacterium tuberculosis (Mtb) by analyzing gene ...
Noton K Dutta +2 more
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Sigma-1 Receptors in Depression: Mechanism and Therapeutic Development
Frontiers in Pharmacology, 2022 Depression is the most common type of neuropsychiatric illness and has increasingly become a major cause of disability. Unfortunately, the recent global pandemic of COVID-19 has dramatically increased the incidence of depression and has significantly ...
Peng Ren +7 more
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Molecules, 2020 The sigma receptors were classified into sigma-1 and sigma-2 receptor based on their different pharmacological profiles. In the past two decades, our understanding of the biological and pharmacological properties of the sigma-1 receptor is increasing ...
Kai Yang +5 more
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