Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning by Shogo Nakamura, Nobuaki Yasuo, Masakazu Sekijima

“…Abstract Designing molecules with desirable properties is a critical endeavor in drug discovery. Because of recent advances in deep learning, molecular generative models have been developed. …”
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA by Caio M. Porto, Matheus S. Fonseca, Guilherme de S. T. Morais, Celso J. Villas-Boas, Rene A. Nome, Nelson H. Morgon

“…These collaborations pave the way for groundbreaking advancements in drug discovery and materials science. This research employed quantum computing simulators to investigate the potential energy surface (PES) of the H2 molecule at the CCSD/STO-3G level of theory. …”
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A Review on Mangrove Actinobacterial Diversity: The Roles of Streptomyces and Novel Species Discovery by Jodi Woan-Fei Law, Priyia Pusparajah, Nurul-Syakima Ab Mutalib, Sunny Hei Wong, Bey-Hing Goh, Learn-Han Lee

“…The significant contribution of Streptomyces in microbial drug discovery as witnessed through the discovery of many important antibiotic drugs has undeniably encourage the exploration of these bacteria from different environments, especially the mangrove environments. …”
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The hypolipidemic effect of MI-883, the combined CAR agonist/ PXR antagonist, in diet-induced hypercholesterolemia model by Jan Dusek, Ivana Mejdrová, Klára Dohnalová, Tomas Smutny, Karel Chalupsky, Maria Krutakova, Josef Skoda, Azam Rashidian, Ivona Pavkova, Kryštof Škach, Jana Hricová, Michaela Chocholouskova, Lucie Smutna, Rajamanikkam Kamaraj, Miloš Hroch, Martin Leníček, Stanislav Mičuda, Dirk Pijnenburg, Rinie van Beuningen, Michal Holčapek, Libor Vítek, Magnus Ingelman-Sundberg, Oliver Burk, Thales Kronenberger, Radim Nencka, Petr Pavek

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A multiplex method for rapidly identifying viral protease inhibitors by Seo Jung Hong, Samuel J Resnick, Sho Iketani, Ji Won Cha, Benjamin Alexander Albert, Christopher T Fazekas, Ching-Wen Chang, Hengrui Liu, Shlomi Dagan, Michael R Abagyan, Pavla Fajtová, Bruce Culbertson, Brooklyn Brace, Eswar R Reddem, Farhad Forouhar, J Fraser Glickman, James M Balkovec, Brent R Stockwell, Lawrence Shapiro, Anthony J O’Donoghue, Yosef Sabo, Joel S Freundlich, David D Ho, Alejandro Chavez

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The Binding Affinity of Small Molecules with Yam Tyrosinase (Catechol Oxidase): A Biophysical Study by Tabassum Mulla, Sushama Patil, Srinivas Sistla, Jyoti Jadhav

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Developments in Diagnosis and Antileishmanial Drugs by Prachi Bhargava, Rajni Singh

“…This paper gives a brief overview of recent developments in the diagnosis and approaches in antileishmanial drug discovery and development.…”
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Increasing Possibilities of Nanosuspension by Kumar Bishwajit Sutradhar, Sabera Khatun, Irin Parven Luna

“…Nowadays, a very large proportion of new drug candidates emerging from drug discovery programmes are water insoluble and thus poorly bioavailable. …”
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Solid Phase Microextraction and Related Techniques for Drugs in Biological Samples by Mohammad Mahdi Moein, Rana Said, Fatma Bassyouni, Mohamed Abdel-Rehim

“…In drug discovery and development, the quantification of drugs in biological samples is an important task for the determination of the physiological performance of the investigated drugs. …”
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Surface Plasmon Resonance-Based Biodetection Systems: Principles, Progress and Applications—A Comprehensive Review by Muhammad A. Butt

“…Surface Plasmon Resonance (SPR)-based biodetection systems have emerged as powerful tools for real-time, label-free biomolecular interaction analysis, revolutionizing fields such as diagnostics, drug discovery, and environmental monitoring. This review highlights the foundational principles of SPR, focusing on the interplay of evanescent waves and surface plasmons that underpin its high sensitivity and specificity. …”
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Antimicrobial Agents Based on Metal Complexes: Present Situation and Future Prospects by Bharti Sharma, Sudeep Shukla, Rohit Rattan, Musarrat Fatima, Mayurika Goel, Mamta Bhat, Shruti Dutta, Rakesh Kumar Ranjan, Mamta Sharma

“…A ray of hope, however, was witnessed in early 1940s with the development of new drug discovery and use of metal complexes as antibiotics. …”
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Coupled CRC 2D and ALI 3D Cultures Express Receptors of Emerging Viruses and Are More Suitable for the Study of Viral Infections Compared to Conventional Cell Lines by Siyu Xia, Jun Liu, Yan Yang, Ming Wu, Lina Ye, Si Chen, Tao Zhang, Zhihong Zeng, Kang Zhang, Kaihong Cai, Xiang Long, Wenbin Gao, Shisong Fang, Hui Li

“…This novel model can be used for studying virus biology and host response to viral infection and for antiviral drug discovery.…”
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An optimized knight traversal technique to detect multiple faults and Module Sequence Graph based reconfiguration of microfluidic biochip by Basudev Saha, Mukta Majumder

“…From the last decade, microfluidic biochips are getting plenty of acceptances in the field of miscellaneous healthcare sectors like DNA analysis, drug discovery and clinical diagnosis. These devices are also bearing a vital role in the area of safety critical applications such as food safety testing, air quality monitoring etc. …”
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Analysis of Embryoid Bodies Derived from Human Induced Pluripotent Stem Cells as a Means to Assess Pluripotency by Steven D. Sheridan, Vasudha Surampudi, Raj R. Rao

“…Human induced pluripotent stem cells (hiPSCs) have core properties of unlimited self-renewal and differentiation potential and have emerged as exciting cell sources for applications in regenerative medicine, drug discovery, understanding of development, and disease etiology. …”
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New Therapeutic Approaches for the Treatment of Rheumatoid Arthritis may Rise from the Cholinergic Anti-Inflammatory Pathway and Antinociceptive Pathway by Xiao Hua Pan, Jianxin Zhang, Xiaowei Yu, Ling Qin, Ligeng Kang, Peng Zhang

“…Due to the complex etiology of rheumatoid arthritis (RA), it is difficult to be completely cured at the current stage although many approaches have been applied in clinics, especially the wide application of nonsteroidal anti-inflammatory drugs (NSAIDs) and disease-modifying antirheumatic drugs (DMARDs). New drug discovery and development via the recently discovered cholinergic anti-inflammatory and antinociceptive pathways should be promising. …”
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Finite-Element Simulation of Electroosmotic Mixing: A Study of the Simultaneous Effects of Working Parameters for Optimization by Reza Kalantar Feeoj, Sayed Masoud Alavi Eshkaftaki, Iman Kazemi Asfeh, Mehdi Jahangiri

“…Micromixers are crucial parts of microfluidic systems when it comes to efficiency and precision, as mixing is the central process in most relevant applications, including medical diagnosis, chemical production, and drug discovery. In view of the importance of improving the mixing quality, for the first time, the present work investigates the simultaneous effects of mixing chamber geometry (circular, hexagonal, and octagonal), electric field frequency (5, 7, 10, and 15 Hz), inlet velocity (0.1-0.2 mm·s−1), and phase difference (0-π) on the flow inside an electroosmotic micromixer using the finite-element tool COMSOL Multiphysics 5.4 to optimize the process and achieve homogeneous mixing. …”
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Comprehensive Analysis of Masking Techniques in Molecular Graph Representation Learning by Bonyou Koo, Sunyoung Kwon

“…Molecule representation learning is a primary area of focus in drug discovery and molecular property prediction. In previous studies, molecules have been modeled as graphs, enabling graph neural networks (GNNs) to capture essential structural information. …”
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Phaleria macrocarpa (Scheff.) Boerl. in Ethnopharmacology: Pharmacognosy, Safety, and Drug Development Perspectives by Anandarajagopal Kalusalingam, Kamaliah Kamal, Abdullah Khan, Bama Menon, Ching Siang Tan, Venkateshan Narayanan, Sattanathan Kumar, Khang Wen Goh, Kah Seng Lee, Jactty Chew, Long Chiau Ming

“…The review will be valuable for researchers involved in medicinal plant research and drug discovery, offering potential for use alongside modern therapeutic agents. …”
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Improving the Activity and Selectivity of a Scorpion-Derived Peptide, A3a, against Acinetobacter baumannii through Rational Design by Dalton S. Möller, Mandelie van der Walt, Carel Oosthuizen, Miruna Serian, June C. Serem, Christian D. Lorenz, A. James Mason, Megan J. Bester, Anabella R. M. Gaspar

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Role of Macrophages in the Pathogenesis of Atopic Dermatitis by Sadaf Kasraie, Thomas Werfel

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