Monte-Carlo method-based QSAR model to discover phytochemical urease inhibitors using SMILES and GRAPH descriptors

KS Chopdar, GC Dash, PK Mohapatra… - Journal of …, 2022 - Taylor & Francis
Urease inhibitors are known to play a vital role in the field of medicine as well as agriculture.
Special attention is attributed to the development of novel urease inhibitors with a view to …

A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach

SE Adeniji, S Uba, A Uzairu… - Advances in preventive …, 2019 - Wiley Online Library
Development of more potent antituberculosis agents is as a result of emergence of multidrug
resistant strains of M. tuberculosis. Novel compounds are usually synthesized by trial …

[PDF][PDF] Extracting the significant descriptors by 2D QSAR and docking efficiency of NRTI drugs: a molecular modeling approach

AK Banerjee, USN Murty - Internet J Genomics Proteomics, 2007 - researchgate.net
Acquired immunodeficiency syndrome (AIDS) is the most devastating pandemic in recent
history of the mankind. It takes a heavy toll of life and is a major deterrent to the economic …

SMILES-based QSAR and molecular docking study of xanthone derivatives as α-glucosidase inhibitors

S Ahmadi, Z Moradi, A Kumar… - Journal of Receptors and …, 2022 - Taylor & Francis
Increasing diabetic population is one of the major health concerns all over the world.
Inhibition of α-glucosidase is a clinically proved and attractive strategy to manage diabetes …

A web server for predicting inhibitors against bacterial target GlmU protein

D Singla, M Anurag, D Dash, GPS Raghava - BMC pharmacology, 2011 - Springer
Background The emergence of drug resistant tuberculosis poses a serious concern globally
and researchers are in rigorous search for new drugs to fight against these dreadful …

Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV

J Vora, S Patel, S Sinha, S Sharma… - Journal of …, 2019 - Taylor & Francis
AIDS is one of the multifaceted diseases and this underlying complexity hampers its
complete cure. The toxicity of existing drugs and emergence of multidrug-resistant virus …

Bio-AIMS collection of chemoinformatics web tools based on molecular graph information and artificial intelligence models

CR Munteanu, H Gonzalez-Diaz… - … Chemistry & High …, 2015 - ingentaconnect.com
The molecular information encoding into molecular descriptors is the first step into in silico
Chemoinformatics methods in Drug Design. The Machine Learning methods are a complex …

Identification of structural requirements and prediction of inhibitory activity of natural flavonoids against Zika virus through molecular docking and Monte Carlo based …

S Bhargava, T Patel, R Gaikwad, UK Patil… - Natural product …, 2019 - Taylor & Francis
There has been growing interest in the research of flavonoids due to their potential antiviral
activities. Recently, some natural flavonoids have shown potential inhibitory activity against …

QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria

JB Veselinović, V Đorđević, M Bogdanović, I Morić… - Structural Chemistry, 2018 - Springer
Antibacterial resistance is a growing public health threat of major concern around the world
so development of new therapeutic approaches to prevent bacterial multidrug resistance …

Hybridization of molecular docking studies with machine learning based QSAR model for prediction of xanthine oxidase activity

N Kumar, K Kaur, PMS Bedi - Computational and Theoretical Chemistry, 2023 - Elsevier
Xanthine Oxidase inhibitors treat hyperuricemia, but associated side effects have led
researchers to discover new inhibitors with fewer side effects. Our study employed a hybrid …