Structure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive review

P Csermely, T Korcsmáros, HJM Kiss, G London… - Pharmacology & …, 2013 - Elsevier
Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

Applying network link prediction in drug discovery: an overview of the literature

J Son, D Kim - Expert Opinion on Drug Discovery, 2024 - Taylor & Francis
Introduction Network representation can give a holistic view of relationships for biomedical
entities through network topology. Link prediction estimates the probability of link formation …

Pred-binding: large-scale protein–ligand binding affinity prediction

PA Shar, W Tao, S Gao, C Huang, B Li… - Journal of enzyme …, 2016 - Taylor & Francis
Drug target interactions (DTIs) are crucial in pharmacology and drug discovery. Presently,
experimental determination of compound–protein interactions remains challenging because …

ANN multiscale model of anti-HIV drugs activity vs AIDS prevalence in the US at county level based on information indices of molecular graphs and social networks

H González-Díaz, DM Herrera-Ibatá… - Journal of chemical …, 2014 - ACS Publications
This work is aimed at describing the workflow for a methodology that combines
chemoinformatics and pharmacoepidemiology methods and at reporting the first predictive …

Towards rational nanomaterial design by predicting drug–nanoparticle system interaction vs. bacterial metabolic networks

K Dieguez-Santana, B Rasulev… - Environmental Science …, 2022 - pubs.rsc.org
The emergence of multidrug-resistant (MDR) strains with perturbed metabolic networks
(MNs) pushes researchers to improve antibacterial drugs (ADs). Certain nanoparticles (NPs) …

PTML model of enzyme subclasses for mining the proteome of biofuel producing microorganisms

R Concu, MN DS Cordeiro, CR Munteanu… - Journal of proteome …, 2019 - ACS Publications
Predicting enzyme function and enzyme subclasses is always a key objective in fields such
as biotechnology, biochemistry, medicinal chemistry, physiology, and so on. The Protein …

Information entropy as a basic building block of complexity theory

J Gao, F Liu, J Zhang, J Hu, Y Cao - Entropy, 2013 - mdpi.com
What is information? What role does information entropy play in this information exploding
age, especially in understanding emergent behaviors of complex systems? To answer these …

Complexity in cancer biology: is systems biology the answer?

E Koutsogiannouli, AG Papavassiliou… - Cancer …, 2013 - Wiley Online Library
Complex phenotypes emerge from the interactions of thousands of macromolecules that are
organized in multimolecular complexes and interacting functional modules. In turn, modules …

New insights toward the discovery of antibacterial agents: multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological …

A Speck-Planche, VV Kleandrova… - European Journal of …, 2013 - Elsevier
Tuberculosis (TB) constitutes one of the most dangerous and serious health problems
around the world. It is a very lethal disease caused by microorganisms of the genus …

IFPTML mapping of nanoparticle antibacterial activity vs. pathogen metabolic networks

B Ortega-Tenezaca, H González-Díaz - Nanoscale, 2021 - pubs.rsc.org
Nanoparticles are useful antimicrobial drug-release systems, but some nanoparticles also
exhibit antibacterial activity. However, investigation of their antibacterial activity is a difficult …