Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

“…A State of the Art lecture titled “structural bioinformatics technologies for rational drug design: from in silico to in vivo” was presented at the International Society on Thrombosis and Haemostasis (ISTH) Congress in 2024. …”
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Surface Enhanced Raman Spectroscopy of Proteins: Implications in Drug Designing by Soumik Siddhanta, Chandrabhas Narayana

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Prospective de novo drug design with deep interactome learning by Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F. Nippa, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Valentina Romeo, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider

“…Abstract De novo drug design aims to generate molecules from scratch that possess specific chemical and pharmacological properties. …”
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Author Correction: Prospective de novo drug design with deep interactome learning by Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F. Nippa, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Valentina Romeo, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider

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Mining the Information for Structure Based Drug Designing by Relational Database Management Notion by R. Balajee, M. S. Dhanarajan

“…Structure based drug design is a technique that is used in the initial stages of a drug discovery program. …”
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Metal Complexes and Their Potential Therapeutic Role Against COVID-19: Recent Developments in Drug Designing by Kanwal Ashiq, Bushra Naureen, Sana Ashiq

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Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach by Shabir Ahmad Ganai, Suma Mohan, Shahid Ahmad Padder

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2-Aminothiophene Derivatives—New Drug Candidates Against Leishmaniasis: Drug Design, Synthesis, Pharmacomodulation, and Antileishmanial Activity by Rodrigo Santos Aquino de Araújo, Vitória Gaspar Bernardo, Robert da Silva Tibúrcio, Danilo Cesar Galindo Bedor, Michel Leandro de Campos, Roberto Pontarolo, Julyanne Maria Saraiva de Sousa, Klinger Antonio da Franca Rodrigues, Marcus Tullius Scotti, Anuraj Nayarisseri, Pascal Marchand, Francisco Jaime Bezerra Mendonça-Junior

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RATIONAL DRUG DESIGN OF POTENT V600E-BRAF KINASE INHIBITORS THROUGH MOLECULAR DOCKING SIMULATION by Bello Abdullahi Umar, Adamu Uzairu, Gideion Adamu Shallangwa, Sani Uba

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A Simple Machine Learning-Based Quantitative Structure–Activity Relationship Model for Predicting pIC₅₀ Inhibition Values of FLT3 Tyrosine Kinase by Jackson J. Alcázar, Ignacio Sánchez, Cristian Merino, Bruno Monasterio, Gaspar Sajuria, Diego Miranda, Felipe Díaz, Paola R. Campodónico

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Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM by Suha Wazzan, Nurten Urlu Ozalan

“…Overall, this study presents an innovative approach that bridges graph energies, topological indices, and DFT with the properties (physical and chemical) of platinum anticancer drugs, offering insights into their molecular properties and potential for enhanced drug design.…”
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Direct and Indirect Drug Design Approaches for the Development of Novel Tricyclic Antipsychotics: Potential 5-HT2A Antagonist by Mahantesh Namdev Jadhav, Ganesh Rajendra Kokil, Shilpa Sudhakar Harak, Sanjay Baburao Wagh

“…Development of novel hybrid atypical tricyclic antipsychotic pharmacophore was achieved using direct (by measuring docking score of designed molecules on modelled 5- receptor) and indirect (current, clinically available therapeutic agents’ data) drug design approaches.…”
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The future of G protein‐coupled receptor therapeutics: Apelin receptor acts as a prototype for the advancement of precision drug design by Wei‐Wei Wang, Su‐Yu Ji, Ping Xu, Yan Zhang, Yan Zhang

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Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation by Tianyi Liu, Hongli Yin, Xue Dong, Qingyang Hu, Xuejiao Hu, Wenxin Yan, Huanhuan Wang, Zhong Li

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Defining candidate drug characteristics for Long-QT (LQT3) syndrome by Aslak Tveito, Glenn T. Lines, Pan Li, Andrew McCulloch

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Potentiometric and Blood Plasma Simulation Studies of Nickel(II) Complexes of Poly(amino)amido Pentadentate Ligands: Computer Aided Metal-Based Drug Design by Sebusi Odisitse, Graham E. Jackson

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Bioinformatics exploration of identified garlic-derived antimicrobial peptides: a food-based approach to quorum sensing inhibition in foodborne pathogens by Mahmoud Dahab, Mohammed Aladhadh

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Neuropharmacological profile of new thiazepinone and thiazolidinone compounds designed by virtual screening by Juan Sebastian Carrero-Sandoval, Paola Andrea Cuervo-Prado, Fabian Orozco-Lopez, Christian Alonso Becerra-Rivas, Estefany Arias-Quiroz, Mario Francisco Guerrero-Pabón

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Design of a new class of broad-spectrum therapeutics targeted to drug-resistant bacteria by Amrutha Surendran, Agnes Turnbull, Allen Flockhart, Fern Findlay-Greene, Martyna Nowosielska, Donald Morrison, David J. Mincher, Samantha Donnellan

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Ezetimibe Anticancer Activity via the p53/Mdm2 Pathway by Charmy Twala, Sibusiso Malindisa, Chamone Munnik, Selisha Sooklal, Monde Ntwasa

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