Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery

A Nayarisseri, R Khandelwal, P Tanwar… - Current drug …, 2021 - ingentaconnect.com
Artificial Intelligence revolutionizes the drug development process that can quickly identify
potential biologically active compounds from millions of candidate within a short period. The …

Review on discovery studio: An important tool for molecular docking

SS Pawar, SH Rohane - 2021 - indianjournals.com
In this paper, an overview on discovery studio docking program for analyze and modeling
molecular structure, sequence of relevance to life science researcher. This software covers …

Fragmenlt recombination design, synthesis, and safener activity of novel ester-substituted pyrazole derivatives

L Jia, S Gao, YY Zhang, LX Zhao, Y Fu… - Journal of Agricultural …, 2021 - ACS Publications
Fenoxaprop-p-ethyl (FE), a type of acetyl-CoA carboxylase (ACCase) inhibitor, has been
extensively applied to a variety of crop plants. It can cause damage to wheat (Triticum …

Drug discovery and design for complex diseases through QSAR computational methods

CR Munteanu, E Fernández-Blanco… - Current …, 2010 - ingentaconnect.com
There is a need for the study of complex diseases due to their important impact on our
society. One of the solutions involves the theoretical methods which are fast and efficient …

Repurposing potential of FDA‐approved and investigational drugs for COVID‐19 targeting SARS‐CoV‐2 spike and main protease and validation by machine learning …

AK Verma, R Aggarwal - Chemical biology & drug design, 2021 - Wiley Online Library
The present study aimed to assess the repurposing potential of existing antiviral drug
candidates (FDA‐approved and investigational) against SARS‐CoV‐2 target proteins that …

[HTML][HTML] Co-encapsulation of hydrophilic and hydrophobic drugs into niosomal nanocarrier for enhanced breast cancer therapy: In silico and in vitro studies

S Amiri, F Pashizeh, K Moeinabadi-Bidgoli… - Environmental …, 2023 - Elsevier
Combination therapy has been considered one of the most promising approaches for
improving the therapeutic effects of anticancer drugs. This is the first study that uses two …

Fragments recombination, design, synthesis, safener activity and CoMFA model of novel substituted dichloroacetylphenyl sulfonamide derivatives

ZW Wang, LX Zhao, P Ma, T Ye, Y Fu… - Pest Management …, 2021 - Wiley Online Library
BACKGROUND Isoxaflutole (IXF), as a kind of 4‐hydroxyphenylpyruvate dioxygenase
(HPPD) inhibitor, has been widely used in many kinds of plants. IXF can cause injury in corn …

Interaction of α-cyperone with human serum albumin: Determination of the binding site by using Discovery Studio and via spectroscopic methods

Q Wang, J He, D Wu, J Wang, J Yan, H Li - Journal of Luminescence, 2015 - Elsevier
Abstract α-Cyperone, as the main constituent of Cyperus rotundus, is a sesquiterpene
ketone. In this work, LigandFit and CDOCKER docking programs of Discovery Studio 3.1 …

Identification of novel leads as potent inhibitors of HDAC3 using ligand-based pharmacophore modeling and MD simulation

N Kumbhar, S Nimal, S Barale, S Kamble, R Bavi… - Scientific Reports, 2022 - nature.com
In the landscape of epigenetic regulation, histone deacetylase 3 (HDAC3) has emerged as a
prominent therapeutic target for the design and development of candidate drugs against …

Identification of potent and selective JAK1 lead compounds through ligand-based drug design approaches

S Babu, SK Nagarajan, S Sathish, VS Negi… - Frontiers in …, 2022 - frontiersin.org
JAK1 plays a significant role in the intracellular signaling by interacting with cytokine
receptors in different types of cells and is linked to the pathogenesis of various cancers and …