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 …
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
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 …
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 …
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
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 …
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
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 …
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
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 …
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 …
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 …
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 …
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
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 …
researchers to discover new inhibitors with fewer side effects. Our study employed a hybrid …