Review of MARCH-INSIDE & complex networks prediction of drugs: ADMET, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers.
In this communication we carry out an in-depth review of a very versatile QSPR-like method. The method name is MARCH-INSIDE (MARkov CHains Ivariants for Network Selection and DEsign) and is a simple but efficient computational approach to the study of QSPR-like problems in biomedical sciences. The method uses the theory of Markov Chains to generate parameters that numerically describe the structure of a system. This approach generates two principal types of parameters Stochastic Topological Indices (sto-TIs). The use of these parameters allows the rapid collection, annotation, retrieval, comparison and mining structures of molecular, macromolecular, supramolecular, and non-molecular systems within large databases. Here, we review and comment by the first time on the several applications of MARCH-INSIDE to predict drugs ADMET, Activity, Metabolizing Enzymes, and Toxico-Proteomics biomarkers discovery. The MARCH-INSIDE models reviewed are: a) drug-tissue distribution profiles, b) assembling drug-tissue complex networks, c) multi-target models for anti-parasite/anti-microbial activity, c) assembling drug-target networks, d) drug toxicity and side effects, e) web-server for drug metabolizing enzymes, f) models in drugs toxico-proteomics. We close the review with some legal remarks related to the use of this class of QSPR-like models.
González-Díaz
Humberto
H
Department of Microbiology and Parasitology, Faculty of Pharmacy, University of Santiago de Compostela (USC), Santiago de Compostela, 15782, Spain.
Duardo-Sanchez
Aliuska
A
Ubeira
Florencio M
FM
Prado-Prado
Francisco
F
Pérez-Montoto
Lázaro G
LG
Concu
R
R
Podda
Gianni
G
Shen
Bairong
B
D000818:Animals; D000977:Antiparasitic Agents / Q000378:metabolism / Q000494:pharmacology; D015415:Biomarkers / Q000378:metabolism; D016208:Databases, Factual; D016503:Drug Delivery Systems; D015195:Drug Design; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D008390:Markov Chains; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism*; D040901:Proteomics / Q000379:methods; D021281:Quantitative Structure-Activity Relationship; D014018:Tissue Distribution
D000977:Antiparasitic Agents; D015415:Biomarkers; D004364:Pharmaceutical Preparations