Accelerating antibiotic discovery through artificial intelligence

MCR Melo, JRMA Maasch… - Communications …, 2021 - nature.com
By targeting invasive organisms, antibiotics insert themselves into the ancient struggle of the
host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics …

General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal …

H Gonzalez-Diaz, S Arrasate… - Current topics in …, 2013 - ingentaconnect.com
In general perturbation methods starts with a known exact solution of a problem and add
“small” variation terms in order to approach to a solution for a related problem without known …

Gene ontology and KEGG pathway enrichment analysis of a drug target-based classification system

L Chen, C Chu, J Lu, X Kong, T Huang, YD Cai - PloS one, 2015 - journals.plos.org
Drug-target interaction (DTI) is a key aspect in pharmaceutical research. With the ever-
increasing new drug data resources, computational approaches have emerged as powerful …

SELF-BLM: Prediction of drug-target interactions via self-training SVM

J Keum, H Nam - PloS one, 2017 - journals.plos.org
Predicting drug-target interactions is important for the development of novel drugs and the
repositioning of drugs. To predict such interactions, there are a number of methods based on …

Drug design for CNS diseases: polypharmacological profiling of compounds using cheminformatic, 3D-QSAR and virtual screening methodologies

K Nikolic, L Mavridis, T Djikic, J Vucicevic… - Frontiers in …, 2016 - frontiersin.org
HIGHLIGHTS Many CNS targets are being explored for multi-target drug design New
databases and cheminformatic methods enable prediction of primary pharmaceutical target …

Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking

S Simeon, N Anuwongcharoen, W Shoombuatong… - PeerJ, 2016 - peerj.com
Alzheimer's disease (AD) is a chronic neurodegenerative disease which leads to the
gradual loss of neuronal cells. Several hypotheses for AD exists (eg, cholinergic, amyloid …

In Silico Studies in Drug Research Against Neurodegenerative Diseases

FR Makhouri, JB Ghasemi - Current neuropharmacology, 2018 - benthamdirect.com
Background: Neurodegenerative diseases such as Alzheimer's disease (AD), amyotrophic
lateral sclerosis, Parkinson's disease (PD), spinal cerebellar ataxias, and spinal and bulbar …

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 …

Multicellular target QSAR model for simultaneous prediction and design of anti-pancreatic cancer agents

A Speck-Planche - ACS Omega, 2019 - ACS Publications
Pancreatic cancers are widely recognized as a group of neoplasms with one of the poorest
prognoses in oncology research. Despite the advances achieved in drug design and …

In silico drug repurposing for anti-inflammatory therapy: virtual search for dual inhibitors of caspase-1 and TNF-alpha

A Speck-Planche, VV Kleandrova, MT Scotti - Biomolecules, 2021 - mdpi.com
Inflammation involves a complex biological response of the body tissues to damaging
stimuli. When dysregulated, inflammation led by biomolecular mediators such as caspase-1 …