Romero Durán, Francisco JavierAlonso Sousa, NereaCaamaño Santos, María OlgaGarcía Mera, XerardoYáñez Jato, MatildePrado Prado, Francisco JavierGonzález Díaz, Humberto2020-05-132020-05-132014Romero Durán, F.J., Alonso, N., Caamaño Santos, M.O., García Mera, X., Yañez Jato, M., Prado Prado, J. et al. (2014). Prediction of multi-target networks of neuroprotective compounds with entropy indices and synthesis, assay, and theoretical study of new asymmetric 1,2-rasagiline carbamates. Int.J.Mol.Sci., vol. 15, 17035-17064http://hdl.handle.net/10347/22287In a multi-target complex network, the links (Lij) represent the interactions between the drug (di) and the target (tj), characterized by different experimental measures (Ki, Km, IC50, etc.) obtained in pharmacological assays under diverse boundary conditions (cj). In this work, we handle Shannon entropy measures for developing a model encompassing a multi-target network of neuroprotective/neurotoxic compounds reported in the CHEMBL database. The model predicts correctly >8300 experimental outcomes with Accuracy, Specificity, and Sensitivity above 80%–90% on training and external validation series. Indeed, the model can calculate different outcomes for >30 experimental measures in >400 different experimental protocolsin relation with >150 molecular and cellular targets on 11 different organisms (including human). Hereafter, we reported by the first time the synthesis, characterization, and experimental assays of a new series of chiral 1,2-rasagiline carbamate derivatives not reported in previous works. The experimental tests included: (1) assay in absence of neurotoxic agents; (2) in the presence of glutamate; and (3) in the presence of H2O2. Lastly, we used the new Assessing Links with Moving Averages (ALMA)-entropy model to predict possible outcomes for the new compounds in a high number of pharmacological tests not carried out experimentallyeng© 2014 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/)http://creativecommons.org/licenses/by/3.0/CHEMBLNeuroprotective agentsRasagiline derivativesAsymmetric synthesisMulti-target drugsMolecular information measuresShannon entropyMarkov chainsMoving averagesjournal article10.3390/ijms1509170351422-0067open access