Stmol: A component for building interactive molecular visualizations within streamlit web-applications by J.M. Nápoles-Duarte, Avratanu Biswas, Avratanu Biswas, Mitchell I. Parker, Mitchell I. Parker, J.P. Palomares-Baez, M. A. Chávez-Rojo, L. M. Rodríguez-Valdez

“…On the developer-end, Stmol can be easily integrated within structural bioinformatic and cheminformatic pipelines to provide a simple means for user-end researchers to advance biological studies and drug discovery efforts. …”
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Biological Membrane-Penetrating Peptides: Computational Prediction and Applications by Ewerton Cristhian Lima de Oliveira, Kauê Santana da Costa, Paulo Sérgio Taube, Anderson H. Lima, Claudomiro de Souza de Sales Junior

“…Computational strategies to predict the permeability into biomembranes include cheminformatic filters, molecular dynamics simulations, artificial intelligence algorithms, and statistical models, and the choice of the most adequate method depends on the purposes of the computational investigation. …”
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Surface characterization and in situ protein adsorption studies on carbene-modified polymers by Neson, G, Parker, E, Singh, K, Blanford, C, Moloney, M, Foord, J

“…Mass, viscoelastic, and kinetic data were analyzed, and compared to cheminformatic descriptors (i.e., c log P, polar surface area) typically used for drug discovery. …”

Derivation of “Egyptian varices prediction (EVP) index”: A novel noninvasive index for diagnosing esophageal varices in HCV Patients by Shimaa M. Abd-Elsalam, Mohamed M. Ezz, Shehab Gamalel-Din, Gamal Esmat, Wafaa Elakel, Mahmoud ElHefnawi

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Metformin May Alter the Metabolic Reprogramming in Cancer Cells by Disrupting the L-Arginine Metabolism: A Preliminary Computational Study by Bryan Alejandro Espinosa-Rodriguez, Daniela Treviño-Almaguer, Pilar Carranza-Rosales, Monica Azucena Ramirez-Cabrera, Karla Ramirez-Estrada, Eder Ubaldo Arredondo-Espinoza, Luis Fernando Mendez-Lopez, Isaias Balderas-Renteria

“…After that, comparisons of structural and physicochemical properties were performed employing different cheminformatic tools. Finally, we performed molecular docking simulations using AutoDock 4.2 to compare the affinities and binding modes of biguanides and L-arginine-related metabolites against their corresponding targets. …”
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Novel lead structures with both Plasmodium falciparum gametocytocidal and asexual blood stage activity identified from high throughput compound screening by Wei Sun, Xiuli Huang, Hao Li, Gregory Tawa, Ethan Fisher, Takeshi Q. Tanaka, Paul Shinn, Wenwei Huang, Kim C. Williamson, Wei Zheng

“…Three of these compounds were fourfold more active against gametocytes than asexual parasites. Further cheminformatic analysis revealed three sets of novel scaffolds, including highly selective 4-1H-pyrazol-5-yl piperidine analogs. …”
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Navigating the Chemical Space of ENR Inhibitors: A Comprehensive Analysis by Vid Kuralt, Rok Frlan

“…In our study, we curated and analyzed a dataset of 1412 small molecules recognized as ENR inhibitors, investigating different structural variants. Using advanced cheminformatic tools, we mapped the physicochemical landscape and identified specific structural features as key determinants of bioactivity. …”
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Cracked and shucked: GC-APCI-IMS-HRMS facilitates identification of unknown halogenated organic chemicals in French marine bivalves by Randolph R. Singh, Yann Aminot, Karine Héas-Moisan, Hugues Preud'homme, Catherine Munschy

“…We describe how we used open cheminformatic tools to exploit isotopologue patterns, isotope ratios, Kendrick mass defect (Cl scale), and collisional cross section (CCS), in order to annotate 157 halogenated features (level 1: 54, level 2: 47, level 3: 50, and level 4: 6). …”
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Larvicidal and Nematicidal Activities of 3-Acylbarbituric Acid Analogues against Asian Tiger Mosquito, Aedes albopictus, and Pine Wood Nematode, Bursaphelenchus xylophilus by Seon-Mi Seo, Hyo-Rim Lee, Ji-Eun Lee, Yong-Chul Jeong, Hyung-Wook Kwon, Joon-Kwan Moon, Mark G. Moloney, Il-Kwon Park

“…Most active compounds possessed similar physicochemical properties; thus, actives typically had ClogP values of around 1.40–1.50 and rel-PSA values of 16–17% and these similar cheminformatic characteristics reflect their similar structure. …”
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Larvicidal and nematicidal activities of 3-acylbarbituric acid analogues against Asian Tiger Mosquito, Aedes albopictus, and Pine Wood Nematode, Bursaphelenchus xylophilus. by Seo, S, Lee, H, Lee, J, Jeong, Y, Kwon, H, Moon, J, Moloney, M, Park, I

“…Most active compounds possessed similar physicochemical properties; thus, actives typically had ClogP values of around 1.40-1.50 and rel-PSA values of 16-17% and these similar cheminformatic characteristics reflect their similar structure. …”

A Web Tool for Ranking Candidate Drugs Against a Selected Disease Based on a Combination of Functional and Structural Criteria by Evangelos Karatzas, George Minadakis, George Kolios, Alex Delis, George M. Spyrou

“…Keywords: Drug discovery, Drug ranking, Data mining, Cheminformatics…”
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Novel Phenothiazine/Donepezil-like Hybrids Endowed with Antioxidant Activity for a Multi-Target Approach to the Therapy of Alzheimer’s Disease by Alessia Carocci, Alexia Barbarossa, Rosalba Leuci, Antonio Carrieri, Leonardo Brunetti, Antonio Laghezza, Marco Catto, Francesco Limongelli, Sílvia Chaves, Paolo Tortorella, Cosimo Damiano Altomare, Maria Amélia Santos, Fulvio Loiodice, Luca Piemontese

“…Furthermore, the drug-likeness properties of these compounds were assessed using cheminformatic tools. Compounds <b>11d</b> and <b>12d</b> showed the most interesting multi-target profiles, with all the assayed activities in the low micromolar range. …”
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In Silico and In Vitro Experimental Studies of New Dibenz[<i>b</i>,<i>e</i>]oxepin-11(6<i>H</i>)one O-(arylcarbamoyl)-oximes Designed as Potential Antimicrobial Agents by Ilinca Margareta Vlad, Diana Camelia Nuta, Cornel Chirita, Miron Teodor Caproiu, Constantin Draghici, Florea Dumitrascu, Coralia Bleotu, Speranța Avram, Ana Maria Udrea, Alexandru Vasile Missir, Luminita Gabriela Marutescu, Carmen Limban

“…The in silico bioinformatic and cheminformatic studies evidenced an optimal pharmacokinetic profile for the synthesized compounds <b>7a</b>&#8722;<b>j</b>, characterized by an average lipophilic character predicting good cell membrane permeability and intestinal absorption; low maximum tolerated dose for humans; potassium channels encoded by the hERG I and II genes as potential targets and no carcinogenic effects. …”
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Pan-Cancer Prediction of Cell-Line Drug Sensitivity Using Network-Based Methods by Maryam Pouryahya, Jung Hun Oh, James C. Mathews, Zehor Belkhatir, Caroline Moosmüller, Joseph O. Deasy, Allen R. Tannenbaum

“…The theory of optimal mass transport was first used to separately cluster cell lines and drugs, using gene-expression profiles and extensive cheminformatic drug features, represented in a form of data networks. …”
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PhyteByte: identification of foods containing compounds with specific pharmacological properties by Kenneth E. Westerman, Sean Harrington, Jose M. Ordovas, Laurence D. Parnell

“…Results PhyteByte uses a cheminformatic approach to structure-based activity prediction and applies it to uncover the putative bioactivity of food compounds. …”
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Multienzymatic biotransformation of flavokawain B by entomopathogenic filamentous fungi: structural modifications and pharmacological predictions by Paweł Chlipała, Tomasz Tronina, Monika Dymarska, Monika Urbaniak, Ewa Kozłowska, Łukasz Stępień, Edyta Kostrzewa-Susłow, Tomasz Janeczko

“…However, in the culture of the B. bassiana KCh J1.5 and BBT, Metarhizium robertsii MU4, and I. tenuipes MU35, the expected methylglycosides were obtained with high yields. Cheminformatic analyses indicated altered physicochemical and pharmacokinetic properties in the derivatives compared to flavokawain B. …”
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Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation by Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Won Sun Park, Jin-Hee Han, Wanjoo Chun

“…To accomplish this, reference datasets containing active and decoy compounds specific to JAK2 were obtained from the DUD-E database. RDKit, a cheminformatic toolkit, was utilized to extract molecular features from the compounds. …”
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Diverse inhibitor chemotypes targeting Trypanosoma cruzi CYP51. by Shamila S Gunatilleke, Claudia M Calvet, Jonathan B Johnston, Chiung-Kuang Chen, Grigori Erenburg, Jiri Gut, Juan C Engel, Kenny K H Ang, Joseph Mulvaney, Steven Chen, Michelle R Arkin, James H McKerrow, Larissa M Podust

“…CONCLUSIONS/SIGNIFICANCE:The hits are structurally diverse, demonstrating that CYP51 is a rather permissive enzyme target for small molecules. Cheminformatic analysis of the hits suggests that CYP51 pharmacology is similar to that of other cytochromes P450 therapeutic targets, including thromboxane synthase (CYP5), fatty acid ω-hydroxylases (CYP4), 17α-hydroxylase/17,20-lyase (CYP17) and aromatase (CYP19). …”
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Rational drug design, synthesis, and in vivo biological activity of new indolyl-imidazolone hybrids as potential and safer non-steroidal anti-inflammatory agents by Asif Husain, Abdullah F. AlAsmari, Syed Najmul Hejaz Azmi, Nemat Ali, Md Moklesur Rahman Sarker, Metab Alharbi, Mohd Ishtikhar, Shah Alam Khan

“…Pharmacokinetic profile predicted using ADMETsar and SwissADME cheminformatic software indicated compound 4g to be orally bioavailable with high blood brain barrier permeability. …”
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Computational attempts for synthesis of potent antibacterial sulfamethoxazole-monocyclic terpenes conjugates by Shasank S. Swain, Sudhir K. Paidesetty, Rabindra N. Padhy

“…Drug-likeness parameters and toxicity profiles of conjugates were standardized with the Lipinski rule of five, using cheminformatic tools, Molsoft, molinspiration, OSIRIS and ProTox. …”
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