The QSAR paradigm in fragment-based drug discovery: from the virtual generation of target inhibitors to multi-scale modeling

VV Kleandrova, A Speck-Planche - Mini reviews in medicinal …, 2020 - ingentaconnect.com
Fragment-Based Drug Design (FBDD) has established itself as a promising approach in
modern drug discovery, accelerating and improving lead optimization, while playing a …

Noninvasive blood glucose concentration measurement based on conservation of energy metabolism and machine learning

J Zhu, Y Zhou, J Huang, A Zhou, Z Chen - Sensors, 2021 - mdpi.com
Blood glucose (BG) concentration monitoring is essential for controlling complications
arising from diabetes, as well as digital management of the disease. At present, finger-prick …

Advanced in silico methods for the development of anti-leishmaniasis and anti-trypanosomiasis agents

AK Halder… - Current Medicinal …, 2020 - ingentaconnect.com
Leishmaniasis and trypanosomiasis occur primarily in undeveloped countries and account
for millions of deaths and disability-adjusted life years. Limited therapeutic options, high …

Structure-and ligand-based approaches to evaluate aporphynic alkaloids from annonaceae as multi-target agent against Leishmania donovani

V Prates Lorenzo… - Current …, 2016 - ingentaconnect.com
Background: Leishmaniasis is a neglected disease that affects 15 million people around the
world. Many limitations are associated to the treatment as high cost and toxicity. Several …

In silico exploration of promising heterocyclic molecules against both acetylcholinesterase and butyrylcholinesterase enzymes

HD Nguyen, MS Kim - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
We aimed to further explore the relationship between heterocyclic molecules and their
associated biological activities for acetylcholinesterase (AChE) and butyrylcholinesterase …

Kernel-based feature selection techniques for transport proteins based on star graph topological indices

C Fernandez-Lozano, M Gestal… - Current topics in …, 2013 - ingentaconnect.com
The transport of the molecules inside cells is a very important topic, especially in Drug
Metabolism. The experimental testing of the new proteins for the transporter molecular …

Computational predictions for multi-target drug design

N Gupta, P Pandya, S Verma - Multi-target drug design using chem …, 2019 - Springer
Computational techniques have proven to be an essential tool in modern drug discovery
research. These tools offer powerful methods for prediction of ligand–receptor interaction …

Review of current chemoinformatic tools for modeling important aspects of CYPsmediated drug metabolism. Integrating metabolism data with other biological profiles …

A Speck-Planche… - Current drug …, 2014 - ingentaconnect.com
The study of the metabolism of xenobiotics by the human body is an essential stage in the
complex and expensive process of drug discovery, being one of the main causes of …

Abelson tyrosine-protein kinase 1 as principal target for drug discovery against leukemias. Role of the current computer-aided drug design methodologies

A Speck-Planche, F Luan… - Current Topics in …, 2012 - ingentaconnect.com
The discovery of anti-cancer agents is an area which continues in accelerated expansion.
Leukemias (Lkms) are among the most investigated cancers due to its high and dominant …

Hybrid compounds as anti-infective agents

ML Sbaraglini, A Talevi - Current Topics in Medicinal Chemistry, 2017 - ingentaconnect.com
Hybrid drugs are multi-target chimeric chemicals combining two or more drugs or
pharmacophores covalently linked in a single molecule. In the field of anti-infective agents …