Search Results - "Podlewska, Sabina"

How can SHAP values help to shape metabolic stability of chemical compounds? by Wojtuch, Agnieszka, Jankowski, Rafał, Podlewska, Sabina

“…Background Computational methods support nowadays each stage of drug design campaigns. They assist not only in the process of identification of new active…”
Get full text

MetStabOn-Online Platform for Metabolic Stability Predictions by Podlewska, Sabina, Kafel, Rafał

“…Metabolic stability is an important parameter to be optimized during the complex process of designing new active compounds. Tuning this parameter with the…”
Get full text

Mutual Support of Ligand- and Structure-Based Approaches-To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors by Podlewska, Sabina, Kurczab, Rafał

“…The process of modern drug design would not exist in the current form without computational methods. They are part of every stage of the drug design pipeline,…”
Get full text

From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output by Baltrukevich, Hanna, Podlewska, Sabina

“…An increasing number of crystal structures available on one side, and the boost of computational power available for computer-aided drug design tasks on the…”
Get full text

Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl-Simulated Interaction Patterns Confronted with Experimental Data by Podlewska, Sabina, Bugno, Ryszard, Kudla, Lucja, Bojarski, Andrzej J, Przewlocki, Ryszard

“…Molecular modeling approaches are an indispensable part of the drug design process. They not only support the process of searching for new ligands of a given…”
Get full text

How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques by Sieradzki, Igor, Leśniak, Damian, Podlewska, Sabina

“…A great variety of computational approaches support drug design processes, helping in selection of new potentially active compounds, and optimization of their…”
Get full text

Extended study on atomic featurization in graph neural networks for molecular property prediction by Wojtuch, Agnieszka, Danel, Tomasz, Podlewska, Sabina, Maziarka, Łukasz

“…Graph neural networks have recently become a standard method for analyzing chemical compounds. In the field of molecular property prediction, the emphasis is…”
Get full text

Multitargeting the Action of 5-HT6 Serotonin Receptor Ligands by Additional Modulation of Kinases in the Search for a New Therapy for Alzheimer’s Disease: Can It Work from a Molecular Point of View? by Czarnota-Łydka, Kinga, Kucwaj-Brysz, Katarzyna, Pyka, Patryk, Haberek, Wawrzyniec, Podlewska, Sabina, Handzlik, Jadwiga

“…In view of the unsatisfactory treatment of cognitive disorders, in particular Alzheimer’s disease (AD), the aim of this review was to perform a computer-aided…”
Get full text

Generation of new inhibitors of selected cytochrome P450 subtypes– In silico study by Danel, Tomasz, Wojtuch, Agnieszka, Podlewska, Sabina

“…[Display omitted] •A protocol for generation of new potential CYP inhibitors was developed.•Evaluation scheme of generated compound libraries is…”
Get full text

The Subtype Selectivity in Search of Potent Hypotensive Agents among 5,5-Dimethylhydantoin Derived α1-Adrenoceptors Antagonists by Kaczor, Aneta, Knutelska, Joanna, Kucwaj-Brysz, Katarzyna, Zygmunt, Małgorzata, Żesławska, Ewa, Siwek, Agata, Bednarski, Marek, Podlewska, Sabina, Jastrzębska-Więsek, Magdalena, Nitek, Wojciech, Sapa, Jacek, Handzlik, Jadwiga

“…In order to find new hypotensive drugs possessing higher activity and better selectivity, a new series of fifteen 5,5-dimethylhydantoin derivatives (1–15) was…”
Get full text

The Structural Determinants for α1-Adrenergic/Serotonin Receptors Activity among Phenylpiperazine-Hydantoin Derivatives by Kucwaj-Brysz, Katarzyna, Dela, Anna, Podlewska, Sabina, Bednarski, Marek, Siwek, Agata, Satała, Grzegorz, Czarnota, Kinga, Handzlik, Jadwiga, Kieć-Kononowicz, Katarzyna

“…Several studies confirmed the reciprocal interactions between adrenergic and serotoninergic systems and the influence of these phenomena on the pathogenesis of…”
Get full text

Low Basicity as a Characteristic for Atypical Ligands of Serotonin Receptor 5-HT2 by Podlewska, Sabina, Bugno, Ryszard, Lacivita, Enza, Leopoldo, Marcello, Bojarski, Andrzej J, Handzlik, Jadwiga

“…Serotonin receptors are extensively examined by academic and industrial researchers, due to their vital roles, which they play in the organism and constituting…”
Get full text

Early Drug Development and Evaluation of Putative Antitubercular Compounds in the -Omics Era by Minias, Alina, Żukowska, Lidia, Lechowicz, Ewelina, Gąsior, Filip, Knast, Agnieszka, Podlewska, Sabina, Zygała, Daria, Dziadek, Jarosław

“…Tuberculosis (TB) is an infectious disease caused by the bacterium . According to the WHO, the disease is one of the top 10 causes of death of people…”
Get full text

Novel N-Substituted 3-Aryl-4-(diethoxyphosphoryl)azetidin-2-ones as Antibiotic Enhancers and Antiviral Agents in Search for a Successful Treatment of Complex Infections by Głowacka, Iwona E, Grabkowska-Drużyc, Magdalena, Andrei, Graciela, Schols, Dominique, Snoeck, Robert, Witek, Karolina, Podlewska, Sabina, Handzlik, Jadwiga, Piotrowska, Dorota G

“…A novel series of N-substituted - and -3-aryl-4-(diethoxyphosphoryl)azetidin-2-ones were synthesized by the Kinugasa reaction of N-methyl- or…”
Get full text

Substructural Connectivity Fingerprint and Extreme Entropy Machines-A New Method of Compound Representation and Analysis by Rataj, Krzysztof, Czarnecki, Wojciech, Podlewska, Sabina, Pocha, Agnieszka, Bojarski, Andrzej J

“…Key-based substructural fingerprints are an important element of computer-aided drug design techniques. The usefulness of the fingerprints in filtering…”
Get full text

Comparison of an Addictive Potential of μ-Opioid Receptor Agonists with G Protein Bias: Behavioral and Molecular Modeling Studies by Kudla, Lucja, Bugno, Ryszard, Podlewska, Sabina, Szumiec, Lukasz, Wiktorowska, Lucja, Bojarski, Andrzej J, Przewlocki, Ryszard

“…Among different approaches to the search for novel-safer and less addictive-opioid analgesics, biased agonism has received the most attention in recent years…”
Get full text

Molecular Insights into an Antibiotic Enhancer Action of New Morpholine-Containing 5-Arylideneimidazolones in the Fight against MDR Bacteria by Kaczor, Aneta, Witek, Karolina, Podlewska, Sabina, Sinou, Veronique, Czekajewska, Joanna, Żesławska, Ewa, Doroz-Płonka, Agata, Lubelska, Annamaria, Latacz, Gniewomir, Nitek, Wojciech, Bischoff, Markus, Alibert, Sandrine, Pagès, Jean-Marie, Jacob, Claus, Karczewska, Elżbieta, Bolla, Jean-Michel, Handzlik, Jadwiga

“…In the search for an effective strategy to overcome antimicrobial resistance, a series of new morpholine-containing 5-arylideneimidazolones differing within…”
Get full text

5-Arylideneimidazolones with Amine at Position 3 as Potential Antibiotic Adjuvants against Multidrug Resistant Bacteria by Kaczor, Aneta, Witek, Karolina, Podlewska, Sabina, Czekajewska, Joanna, Lubelska, Annamaria, Żesławska, Ewa, Nitek, Wojciech, Latacz, Gniewomir, Alibert, Sandrine, Pagès, Jean-Marie, Karczewska, Elżbieta, Kieć-Kononowicz, Katarzyna, Handzlik, Jadwiga

“…Searching for new chemosensitizers of bacterial multidrug resistance (MDR), chemical modifications of…”
Get full text

Chalcogen-Varied Imidazolone Derivatives as Antibiotic Resistance Breakers in Staphylococcus aureus Strains by Witek, Karolina, Kaczor, Aneta, Żesławska, Ewa, Podlewska, Sabina, Marć, Małgorzata Anna, Czarnota-Łydka, Kinga, Nitek, Wojciech, Latacz, Gniewomir, Tejchman, Waldemar, Bischoff, Markus, Jacob, Claus, Handzlik, Jadwiga

“…In this study, a search for new therapeutic agents that may improve the antibacterial activity of conventional antibiotics and help to successfully overcome…”
Get full text

Extremely Randomized Machine Learning Methods for Compound Activity Prediction by Czarnecki, Wojciech M, Podlewska, Sabina, Bojarski, Andrzej J

“…Speed, a relatively low requirement for computational resources and high effectiveness of the evaluation of the bioactivity of compounds have caused a rapid…”
Get full text