Search Results - "Lučić, Bono"

Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability? by Lovrić, Mario, Pavlović, Kristina, Žuvela, Petar, Spataru, Adrian, Lučić, Bono, Kern, Roman, Wong, Ming Wah

“…We present a collection of publicly available intrinsic aqueous solubility data of 829 drug‐like compounds. Four different machine learning algorithms (random…”
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Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids by AMIC, Dragan, LUCIC, Bono

“…The applicability of the newly developed RM1 and PM6 methods implemented in the semiempirical quantum chemistry mopac2009™ software package in modeling free…”
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Antioxidant Activity, Metabolism, and Bioavailability of Polyphenols in the Diet of Animals by Bešlo, Drago, Golubić, Nataša, Rastija, Vesna, Agić, Dejan, Karnaš, Maja, Šubarić, Domagoj, Lučić, Bono

“…As the world's population grows, so does the need for more and more animal feed. In 2006, the EU banned the use of antibiotics and other chemicals in order to…”
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Free radical scavenging potency of quercetin catecholic colonic metabolites: Thermodynamics of 2H+/2e− processes by Amić, Ana, Lučić, Bono, Stepanić, Višnja, Marković, Zoran, Marković, Svetlana, Dimitrić Marković, Jasmina M., Amić, Dragan

“…[Display omitted] •Catecholic metabolites possess higher radical scavenging potency than quercetin.•They have potential to inactivate free radicals of…”
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Comparison between the sum-connectivity index and product-connectivity index for benzenoid hydrocarbons by Lučić, Bono, Trinajstić, Nenad, Zhou, Bo

“…Scatter plots between E π and χ, and E π and sχ . The Randić (product-)connectivity index and its derivative called the sum-connectivity index are compared and…”
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Predictive Capability of QSAR Models Based on the CompTox Zebrafish Embryo Assays: An Imbalanced Classification Problem by Lovrić, Mario, Malev, Olga, Klobučar, Göran, Kern, Roman, Liu, Jay J, Lučić, Bono

“…The CompTox Chemistry Dashboard (ToxCast) contains one of the largest public databases on Zebrafish ( ) developmental toxicity. The data consists of 19…”
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Professor Nenad Trinajstić - a Strong Supporter of Young Researchers by Lučić, Bono

“…On the occasion of the 80th Anniversary of Prof. Dr. Nenad Trinajstić…”
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Polyphenols in Ruminant Nutrition and Their Effects on Reproduction by Bešlo, Drago, Došlić, Gloria, Agić, Dejan, Rastija, Vesna, Šperanda, Marcela, Gantner, Vesna, Lučić, Bono

“…The feeding of domestic animals with diets in which polyphenols are present is increasingly attracting the attention of nutritionists and scientists. This…”
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Environmental contaminants modulate transport activity of zebrafish (Danio rerio) multidrug and toxin extrusion protein 3 (Mate3/Slc47a2.1) by Vujica, Lana, Lončar, Jovica, Mišić, Lana, Lučić, Bono, Radman, Katarina, Mihaljević, Ivan, Bertoša, Branimir, Mesarić, Josip, Horvat, Marina, Smital, Tvrtko

“…Zebrafish Mate3 is one of six co-orthologs of human multidrug and toxin extrusion proteins. It is highly expressed in the kidneys, intestine, testes, and brain…”
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Crowdsourced mapping of unexplored target space of kinase inhibitors by Cichońska, Anna, Ravikumar, Balaguru, Allaway, Robert J., Wan, Fangping, Park, Sungjoon, Isayev, Olexandr, Li, Shuya, Mason, Michael, Lamb, Andrew, Tanoli, Ziaurrehman, Jeon, Minji, Kim, Sunkyu, Popova, Mariya, Capuzzi, Stephen, Zeng, Jianyang, Dang, Kristen, Koytiger, Gregory, Kang, Jaewoo, Wells, Carrow I., Willson, Timothy M., Oprea, Tudor I., Schlessinger, Avner, Drewry, David H., Stolovitzky, Gustavo, Wennerberg, Krister, Guinney, Justin, Aittokallio, Tero

“…Despite decades of intensive search for compounds that modulate the activity of particular protein targets, a large proportion of the human kinome remains as…”
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Bond dissociation free energy as a general parameter for flavonoid radical scavenging activity by STEPANIC, Višnja, GALL TROSELJ, Koraljka, LUCIC, Bono, MARKOVIC, Zoran, AMIC, Dragan

“…•PCM/B3LYP/6-31+G∗∗ calculations were performed for radical scavenging (RS) of flavonoids in water.•Trends in aqueous reaction free energies of HAT and SPLET…”
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In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach by Daghighi, Amirreza, Casanola-Martin, Gerardo M, Timmerman, Troy, Milenković, Dejan, Lučić, Bono, Rasulev, Bakhtiyor

“…In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative Structure-Activity Relationship (QSAR) models for the…”
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Towards an improved prediction of the free radical scavenging potency of flavonoids: The significance of double PCET mechanisms by AMIC, Ana, MARKOVIC, Zoran, MARKOVIC, Jasmina M. Dimitrić, STEPANIC, Višnja, LUCIC, Bono, AMIC, Dragan

“…•The 2nd PCET mechanisms descriptors are superior to the 1st PCET ones.•The double PCET mechanisms better account for radical scavenging by flavonoids.•BDE2…”
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PM6 and DFT study of free radical scavenging activity of morin by MARKOVIC, Zoran, MILENKOVIC, Dejan, OROVIC, Jelena D, DIMITRIC MARKOVIC, Jasmina M, STEPANIC, Višnja, LUCIC, Bono, AMIC, Dragan

“…► Conformational analysis of flavonoid morin is performed. ► Antioxidant action energetics related to radical scavenging mechanisms is examined. ► The 3-OH…”
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PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity? by Amić, Dragan, Stepanić, Višnja, Lučić, Bono, Marković, Zoran, Dimitrić Marković, Jasmina M.

“…It is well known that the bond dissociation enthalpy (BDE) of the O–H group is related to the hydrogen atom transfer (HAT) mechanism of free radical scavenging…”
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Estimation of Random Accuracy and its Use in Validation of Predictive Quality of Classification Models within Predictive Challenges by Lučić, Bono, Batista, Jadranko, Bojović, Viktor, Lovrić, Mario, Sović Kržić, Ana, Bešlo, Drago, Nadramija, Damir, Vikić-Topić, Dražen

“…Shortcomings of the correlation coefficient (Pearson's) as a measure for estimating and calculating the accuracy of predictive model properties are analysed…”
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Effects of conjugation metabolism on radical scavenging and transport properties of quercetin – In silico study by Stepanić, Višnja, Matić, Sara, Amić, Ana, Lučić, Bono, Milenković, Dejan, Marković, Zoran

“…Quercetin (Q) is a natural polyphenol with high radical scavenging capacity, but low in vivo bioavailability. It is extensively transformed by host phase II…”
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The role of guaiacyl moiety in free radical scavenging by 3,5-dihydroxy-4-methoxybenzyl alcohol: thermodynamics of 3H+/3e− mechanisms by Amic, Ana, Markovic, Zoran, Dimitric Markovic, Jasmina M, Milenkovic, Dejan, Lucic, Bono

“…Participation of guaiacyl moiety of 3,5-dihydroxy-4-methoxybenzyl alcohol (DHMBA) in inactivation of free radicals was investigated using the DFT method. The…”
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The Influence of In Vivo Metabolic Modifications on ADMET Properties of Green Tea Catechins-In Silico Analysis by Matić, Sara, Jadrijević-Mladar Takač, Milena, Barbarić, Monika, Lučić, Bono, Gall Trošelj, Koraljka, Stepanić, Višnja

“…The health effects of green tea are associated with catechins: (-)-epigallocatechin-3-O-gallate (EGCG), (-)-epigallocatechin, (-)-epicatechin-3-O-gallate, and…”
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Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach by Amić, Ana, Marković, Zoran, Marković, Jasmina M. Dimitrić, Jeremić, Svetlana, Lučić, Bono, Amić, Dragan

“…[Display omitted] •3-Hydroxyphenylacetic and 4-hydroxyphenylpropionic acid were theoretically studied.•These colon metabolites of polyphenols exert high free…”
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