Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization by Miguel García-Ortegón, Srijit Seal, Carl Rasmussen, Andreas Bender, Sergio Bacallado

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Unlocking the antimalarial potential of novel steroid-tetraoxane hybrids through consensus molecular docking and molecular dynamics investigation by Dipankar Nath, Abhijit Debnath, Malita Sarma, Rajesh Kumar Singh, Dipak Chetia

“…We designed a library of 127 steroid-1,2,4,5-tetraoxane hybrid compounds combining steroidal sapogenin (∆5,(6)-diosgenin-3-one) and gem-dihydroperoxides, and employed consensus molecular docking across eight platforms to minimize algorithm-specific biases. …”
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A Machine Learning Platform for Isoform-Specific Identification and Profiling of Human Carbonic Anhydrase Inhibitors by Lisa Piazza, Miriana Di Stefano, Clarissa Poles, Giulia Bononi, Giulio Poli, Gioele Renzi, Salvatore Galati, Antonio Giordano, Marco Macchia, Fabrizio Carta, Claudiu T. Supuran, Tiziano Tuccinardi

“…Several compounds showed potent inhibitory activity in the nanomolar to submicromolar range, with selectivity profiles across the isoforms. To gain mechanistic insights, SHAP-based feature importance analysis and molecular docking supported by molecular dynamics simulations were employed, highlighting the structural determinants of the predicted activity. …”
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In Silico Identification and Characterization of Spiro[1,2,4]triazolo[1,5-<i>c</i>]quinazolines as Diacylglycerol Kinase α Modulators by Lyudmyla Antypenko, Kostiantyn Shabelnyk, Oleksii Antypenko, Mieko Arisawa, Oleksandr Kamyshnyi, Valentyn Oksenych, Serhii Kovalenko

“…Through structure-based computational design using the CB-Dock2 platform with human DGK-α (PDB ID: 6IIE), 40 novel compounds were systematically evaluated along with established inhibitors (ritanserin, R59022, R59949, BMS502, and (5<i>Z</i>,2<i>E</i>)-CU-3) across five distinct binding pockets. …”
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Mechanistic, in-silico and in vitro studies with nitrofurans reveal potent leishmanicidal activity and inhibition of trypanothione reductase by Julia Andrés-Rodríguez, María-Cristina González-Montero, Nerea García-Fernández, Juan-José Galano-Frutos, Maria-Cristina de Rosa, Patricia Ferreira, María-Yolanda Pérez-Pertejo, Rosa M. Reguera, Rafael Balaña-Fouce, Carlos García-Estrada

“…Docking results also highlighted PYZD-4409 as the compound with the highest binding affinity, and showed consistency with its competitive inhibition mechanism. …”
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Aerial Dockable Multirotor UAVs: Design, Control, and Flight Time Extension Through In-Flight Battery Replacement by Yeongin Song, Hyunmin Kim, Jeonghyun Byun, Keun Park, Murim Kim, Seung Jae Lee

“…The AirDock platform utilizes a fully actuated multirotor design, allowing independent control of six degrees of freedom (DoF) motion to maintain a constant attitude during battery exchange operations, facilitating easy docking. …”
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Robot-assisted laparoscopic ureteropelvic junction plasty in children using the da Vinci Xi robotic system: a Russian first experience by V. V. Sizonov, A. G. Makarov, S. M. Pakus, D. G. Kvaratskhelia, E. V. Orlova, S. G. Piskunova, M. I. Kogan

“…The mean operative time across all cases was 146.7 ± 29.3 min. The docking time exhibited a notable learning curve, decreasing from 60 minutes during the initial stages to an average of 25.0 ± 10.8 min as proficiency improved. …”
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Predicting Immunogenic Epitopes Variation of Envelope 2 Gene Among Chikungunya Virus Clonal Lineages by an In Silico Approach by Sung-Yeon Cho, Dong-Gun Lee, Jung Yeon Park, Won-Bok Kim, Raeseok Lee, Dukhee Nho, Eun-Jee Oh, Hyeyoung Lee, Chulmin Park

“…Additionally, molecular docking showed that variations in MHC I epitopes across clonal lineages induced changes in the structure of the peptide–MHC complexes, potentially resulting in immunogenic disparities. …”
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Comprehensive integration of diagnostic biomarker analysis and immune cell infiltration features in sepsis via machine learning and bioinformatics techniques by Liuqing Yang, Liuqing Yang, Liuqing Yang, Rui Xuan, Rui Xuan, Rui Xuan, Dawei Xu, Dawei Xu, Dawei Xu, Aming Sang, Aming Sang, Aming Sang, Jing Zhang, Jing Zhang, Jing Zhang, Yanfang Zhang, Xujun Ye, Xinyi Li, Xinyi Li, Xinyi Li

“…We extracted the common chemical structure of these active ingredients -flavonoids. Through docking analysis, we further validated the interaction between flavonoids and CD40LG. …”
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Revolutionizing pharmacology: AI-powered approaches in molecular modeling and ADMET prediction by Irfan Pathan, Arif Raza, Adarsh Sahu, Mohit Joshi, Yamini Sahu, Yash Patil, Mohammad Adnan Raza, Ajazuddin

“…The review also discusses platforms like Deep-PK and DeepTox for pharmacokinetics and toxicity prediction using graph-based descriptors and multitask learning. …”
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Clinico-genomic study reveals association of dengue virus genome high frequency mutations with dengue disease severity by Varsha Ravi, Md Imran, Kriti Khare, Pallavi Mishra, Ramakant Mohite, Kanika, Md Abuzar Khan, Aparna Swaminathan, Aanchal Yadav, Sristi Sinha, Richa Shukla, Partha Chattopadhyay, Jyoti Soni, Ranjeet Maurya, Tavpritesh Sethi, Bansidhar Tarai, Sandeep Budhiraja, Rajesh Pandey

“…Furthermore, in-silico protein modelling and docking studies demonstrate the potential functional role of the non-synonymous mutations identified across E-protein in severe dengue.…”
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Les installations portuaires romaines d’Irun/Oiasso (Pays basque, Espagne) : entre équipement fonctionnel et façade urbaine by Mertxe Urteaga

“…To date, information has been obtained on three harbor areas and a half a dozen other facilities, and allows for differentiation between dry docks, breakwater jetties, slipway jetties and small platforms. …”
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