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The compromise of virtual screening and its impact on drug discovery
O Slater, M Kontoyianni - Expert opinion on drug discovery, 2019 - Taylor & Francis
Introduction: Docking and structure-based virtual screening (VS) have been standard
approaches in structure-based design for over two decades. However, our understanding of …
approaches in structure-based design for over two decades. However, our understanding of …
Modulators of calpain activity: inhibitors and activators as potential drugs
ABSTRACT Introduction: Calpains are intracellular Ca2+-dependent cysteine proteases with
15 known members in the enzyme family. They act as regulatory enzymes, their cleavage …
15 known members in the enzyme family. They act as regulatory enzymes, their cleavage …
ADMETopt: a web server for ADMET optimization in drug design via scaffold hop**
Drug-likeness, comprising absorption, distribution, metabolism, excretion, and toxicity
(ADMET) properties, plays a significant role in early drug discovery. However, as for current …
(ADMET) properties, plays a significant role in early drug discovery. However, as for current …
Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin
J Zhang, A Begum, K Brännström… - … science & technology, 2016 - ACS Publications
Thyroid disruption by xenobiotics is associated with a broad spectrum of severe adverse
outcomes. One possible molecular target of thyroid hormone disrupting chemicals (THDCs) …
outcomes. One possible molecular target of thyroid hormone disrupting chemicals (THDCs) …
A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization
A sorbitol dehydrogenase (GoSLDH) from Gluconobacter oxydans G624 (G. oxydans G624)
was expressed in Escherichia coli BL21 (DE3)-CodonPlus RIL. The complete 1455-bp …
was expressed in Escherichia coli BL21 (DE3)-CodonPlus RIL. The complete 1455-bp …
[HTML][HTML] Structure insights of SARS-CoV-2 open state envelope protein and inhibiting through active phytochemical of ayurvedic medicinal plants from Withania …
RA Alharbi - Saudi Journal of Biological Sciences, 2021 - Elsevier
Coronaviruses have been causing pandemic situations across the globe for the past two
decades and the focus is on identifying suitable novel targets for antivirals and vaccine …
decades and the focus is on identifying suitable novel targets for antivirals and vaccine …
SARS-CoV-2 ORF8 dimerization and binding mode analysis with class I MHC: computational approaches to identify COVID-19 inhibitors
SARS-CoV-2 encodes eight accessory proteins, one of which, ORF8, has a poorly
conserved sequence with SARS-CoV and its role in viral pathogenicity has recently been …
conserved sequence with SARS-CoV and its role in viral pathogenicity has recently been …
In silico identification of natural product inhibitors against Octamer-binding transcription factor 4 (Oct4) to impede the mechanism of glioma stem cells
C Nayak, SK Singh - PLoS One, 2021 - journals.plos.org
Octamer-binding transcription factor 4 (Oct4) is a core regulator in the retention of stemness,
invasive, and self-renewal properties in glioma initiating cells (GSCs) and its overexpression …
invasive, and self-renewal properties in glioma initiating cells (GSCs) and its overexpression …
High-throughput screening and quantum mechanics for identifying potent inhibitors against Mac1 Domain of SARS-CoV-2 Nsp3
SARS-CoV-2 encodes the Mac1 domain within the large nonstructural protein 3 (Nsp3),
which has an ADP-ribosylhydrolase activity conserved in other coronaviruses. The …
which has an ADP-ribosylhydrolase activity conserved in other coronaviruses. The …
Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations
Gluconobacter oxydans is an organism involved in the incomplete oxidation mechanism of
many sugars and alcohols. G. oxydans is involved in the biotransformation of d-sorbitol to l …
many sugars and alcohols. G. oxydans is involved in the biotransformation of d-sorbitol to l …