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Accelerating antibiotic discovery through artificial intelligence
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 …
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 …
“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
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 …
increasing new drug data resources, computational approaches have emerged as powerful …
SELF-BLM: Prediction of drug-target interactions via self-training SVM
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 …
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
HIGHLIGHTS Many CNS targets are being explored for multi-target drug design New
databases and cheminformatic methods enable prediction of primary pharmaceutical target …
databases and cheminformatic methods enable prediction of primary pharmaceutical target …
Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking
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 …
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 …
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
This work is aimed at describing the workflow for a methodology that combines
chemoinformatics and pharmacoepidemiology methods and at reporting the first predictive …
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 …
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
Inflammation involves a complex biological response of the body tissues to damaging
stimuli. When dysregulated, inflammation led by biomolecular mediators such as caspase-1 …
stimuli. When dysregulated, inflammation led by biomolecular mediators such as caspase-1 …