Information retrieval and text mining technologies for chemistry
Efficient access to chemical information contained in scientific literature, patents, technical
reports, or the web is a pressing need shared by researchers and patent attorneys from …
reports, or the web is a pressing need shared by researchers and patent attorneys from …
Applying machine learning techniques for ADME-Tox prediction: a review
Introduction: Pharmacokinetics involves the study of absorption, distribution, metabolism,
excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a …
excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a …
DataWarrior: an open-source program for chemistry aware data visualization and analysis
T Sander, J Freyss, M Von Korff… - Journal of chemical …, 2015 - ACS Publications
Drug discovery projects in the pharmaceutical industry accumulate thousands of chemical
structures and ten-thousands of data points from a dozen or more biological and …
structures and ten-thousands of data points from a dozen or more biological and …
Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective
The amelioration of postprandial hyperglycemia in diabetic conditions could be
accomplished by the inhibition of α-glucosidases, a set of intestinal carbohydrate digestive …
accomplished by the inhibition of α-glucosidases, a set of intestinal carbohydrate digestive …
Discovery of novel benzophenone integrated derivatives as anti-Alzheimer's agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach
The most commonly accepted hypothesis of Alzheimer's disease (AD) is the amyloid
hypothesis caused due to formation of accumulation of Aβ42 isoform, which leads to …
hypothesis caused due to formation of accumulation of Aβ42 isoform, which leads to …
Data-driven medicinal chemistry in the era of big data
SJ Lusher, R McGuire, RC van Schaik… - Drug discovery today, 2014 - Elsevier
Science, and the way we undertake research, is changing. The increasing rate of data
generation across all scientific disciplines is providing incredible opportunities for data …
generation across all scientific disciplines is providing incredible opportunities for data …
In silico identification of novel benzophenone–coumarin derivatives as SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) inhibitors
In this study, we propose our novel benzophenone–coumarin derivatives (BCDs) as potent
inhibitors of the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 virus, one of the …
inhibitors of the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 virus, one of the …
[HTML][HTML] Molecular docking studies of some new imidazole derivatives for antimicrobial properties
In modern drug designing, molecular docking is routinely used for understanding drug-
receptor interaction. In the present study six imidazole derivatives containing substituted …
receptor interaction. In the present study six imidazole derivatives containing substituted …
[HTML][HTML] Design, synthesis and anticancer evaluation of novel Se-NSAID hybrid molecules: Identification of a Se-indomethacin analog as a potential therapeutic for …
S Ramos-Inza, I Encío, A Raza, AK Sharma… - European journal of …, 2022 - Elsevier
A total of twenty-five novel carboxylic acid, methylester, methylamide or cyano nonsteroidal
anti-inflammatory drug (NSAID) derivatives incorporating Se in the chemical form of …
anti-inflammatory drug (NSAID) derivatives incorporating Se in the chemical form of …
Apigenin analogues as SARS-CoV-2 main protease inhibitors: In-silico screening approach
A Farhat, H Ben Hlima, B Khemakhem… - …, 2022 - Taylor & Francis
The COVID-19 new variants spread rapidly all over the world, and until now scientists strive
to find virus-specific antivirals for its treatment. The main protease of SARS-CoV-2 (Mpro) …
to find virus-specific antivirals for its treatment. The main protease of SARS-CoV-2 (Mpro) …