Search Results - "SOSA, T"

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints by Piir, Geven, Kahn, Iiris, García-Sosa, Alfonso T, Sild, Sulev, Ahte, Priit, Maran, Uko

“…Quantitative and qualitative structure-activity relationships (QSARs) have been used to understand chemical behavior for almost a century. The main source of…”
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Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies by García-Sosa, Alfonso T

“…Some water molecules in binding sites are important for intermolecular interactions and stability. The way binding site explicit water molecules are dealt with…”
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Drug repurposing: a nexus of innovation, science, and potential by De Rosa, Maria Cristina, Purohit, Rituraj, García-Sosa, Alfonso T.

“…The urgency of finding therapeutic solutions for emerging and existing health challenges has never been more pronounced. In the pursuit of this goal, the value…”
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Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically Based Features by García-Sosa, Alfonso T

“…Substances that can modify the androgen receptor pathway in humans and animals are entering the environment and food chain with the proven ability to disrupt…”
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Repurposing old drugs to fight multidrug resistant cancers by Dinić, Jelena, Efferth, Thomas, García-Sosa, Alfonso T., Grahovac, Jelena, Padrón, José M., Pajeva, Ilza, Rizzolio, Flavio, Saponara, Simona, Spengler, Gabriella, Tsakovska, Ivanka

“…Overcoming multidrug resistance represents a major challenge for cancer treatment. In the search for new chemotherapeutics to treat malignant diseases, drug…”
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Combined Naïve Bayesian, Chemical Fingerprints and Molecular Docking Classifiers to Model and Predict Androgen Receptor Binding Data for Environmentally- and Health-Sensitive Substances by García-Sosa, Alfonso T., Maran, Uko

“…Many chemicals that enter the environment, food chain, and the human body can disrupt androgen-dependent pathways and mimic hormones and therefore, may be…”
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MPK12 in stomatal CO2 signaling: function beyond its kinase activity by Yeh, Chung‐Yueh, Wang, Yuh‐Shuh, Takahashi, Yohei, Kuusk, Katarina, Paul, Karnelia, Arjus, Triinu, Yadlos, Oleksii, Schroeder, Julian I., Ilves, Ivar, Garcia‐Sosa, Alfonso T., Kollist, Hannes

“…Summary Protein phosphorylation is a major molecular switch involved in the regulation of stomatal opening and closure. Previous research defined interaction…”
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Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases by Peña‐Guerrero, José, Nguewa, Paul A., García‐Sosa, Alfonso T.

“…Machine learning (ML) is becoming capable of transforming biomolecular interaction description and calculation, promising an impact on molecular and drug…”
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Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands by Ivanova, Larisa, Tammiku-Taul, Jaana, García-Sosa, Alfonso T, Sidorova, Yulia, Saarma, Mart, Karelson, Mati

“…The glial cell line-derived neurotrophic factor (GDNF) family ligands (GFLs) support the survival and functioning of various neuronal populations. Thus, they…”
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Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling by Jakobson, Liina, Vaahtera, Lauri, Tõldsepp, Kadri, Nuhkat, Maris, Wang, Cun, Wang, Yuh-Shuh, Hõrak, Hanna, Valk, Ervin, Pechter, Priit, Sindarovska, Yana, Tang, Jing, Xiao, Chuanlei, Xu, Yang, Gerst Talas, Ulvi, García-Sosa, Alfonso T, Kangasjärvi, Saijaliisa, Maran, Uko, Remm, Maido, Roelfsema, M Rob G, Hu, Honghong, Kangasjärvi, Jaakko, Loog, Mart, Schroeder, Julian I, Kollist, Hannes, Brosché, Mikael

“…Plant gas exchange is regulated by guard cells that form stomatal pores. Stomatal adjustments are crucial for plant survival; they regulate uptake of CO2 for…”
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Extraction optimization and reactivity of 7α-acetoxy-6β-hydroxyroyleanone and ability of its derivatives to modulate PKC isoforms by Isca, Vera M. S., Bangay, Gabrielle, Princiotto, Salvatore, Saraíva, Lucília, dos Santos, Daniel J. V. A., García-Sosa, Alfonso T., Rijo, Patrícia

“…Protein kinase C is a family of kinases that play important roles in carcinogenesis. Medicinal plants from Plectranthus spp. (Lamiaceae) are a well-known…”
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Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets by Glisic, Sanja, Sencanski, Milan, Perovic, Vladimir, Stevanovic, Strahinja, García-Sosa, Alfonso T

“…Arginase, a drug target for the treatment of leishmaniasis, is involved in the biosynthesis of polyamines. Flavonoids are interesting natural compounds found…”
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DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties by García-Sosa, Alfonso T, Oja, Mare, Hetényi, Csaba, Maran, Uko

“…The increasing knowledge of both structure and activity of compounds provides a good basis for enhancing the pharmacological characterization of chemical…”
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Molecular property filters describing pharmacokinetics and drug binding by Garcia-Sosa, A T, Maran, U, Hetenyi, C

“…Drug-target binding affinity and pharmacokinetics are equally important factors of drug design. Simple molecular properties such as molecular size have been…”
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Discovery and Validation of Lmj_04_BRCT Domain, a Novel Therapeutic Target: Identification of Candidate Drugs for Leishmaniasis by Peña-Guerrero, José, Fernández-Rubio, Celia, Burguete-Mikeo, Aroia, El-Dirany, Rima, García-Sosa, Alfonso T., Nguewa, Paul

“…Since many of the currently available antileishmanial treatments exhibit toxicity, low effectiveness, and resistance, search and validation of new therapeutic…”
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Quinoline‐based thiazolyl‐hydrazones target cancer cells through autophagy inhibition by Ćurčić, Vladimir, Olszewski, Mateusz, Maciejewska, Natalia, Višnjevac, Aleksandar, Srdić‐Rajić, Tatjana, Dobričić, Vladimir, García‐Sosa, Alfonso T., Kokanov, Sanja B., Araškov, Jovana B., Silvestri, Romano, Schüle, Roland, Jung, Manfred, Nikolić, Milan, Filipović, Nenad R.

“…Heterocyclic pharmacophores such as thiazole and quinoline rings have a significant role in medicinal chemistry. They are considered privileged structures…”
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Exploring EZH2-Proteasome Dual-Targeting Drug Discovery through a Computational Strategy to Fight Multiple Myeloma by Estrada, Filipe G A, Miccoli, Silvia, Aniceto, Natália, García-Sosa, Alfonso T, Guedes, Rita C

“…Multiple myeloma is an incurable plasma cell neoplastic disease representing about 10-15% of all haematological malignancies diagnosed in developed countries…”
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Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation by Alcaro, Stefano, Bolognesi, Maria Laura, García-Sosa, Alfonso T, Rapposelli, Simona

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Benford's law in medicinal chemistry: Implications for drug design by García-Sosa, Alfonso T

“…The explosion of data based technology has accelerated pattern mining. However, it is clear that quality and bias of data impacts all machine learning and…”
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Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets by Stevanovic, Strahinja, Sencanski, Milan, Danel, Mathieu, Menendez, Christophe, Belguedj, Roumaissa, Bouraiou, Abdelmalek, Nikolic, Katarina, Cojean, Sandrine, Loiseau, Philippe M, Glisic, Sanja, Baltas, Michel, García-Sosa, Alfonso T

“…Due to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance,…”
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