Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data by Ísak Valsson, Matthew T. Warren, Charlotte M. Deane, Aniket Magarkar, Garrett M. Morris, Philip C. Biggin

“…However, current models lack robust evaluation and fail on tasks encountered in (hit-to-) lead optimisation, such as ranking the binding affinity of a congeneric series of ligands, thereby limiting their application in drug discovery. Here, we address these issues by first introducing a novel attention-based graph neural network model called AEV-PLIG (atomic environment vector–protein ligand interaction graph). …”
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Phylogeny, Phytomedicines, Phytochemistry, Pharmacological Properties, and Toxicity of Croton gratissimus Burch (Euphorbiaceae) by Kirkland Dingili Magwilu, Joseph Mwanzia Nguta, Isaac Mapenay, Dorine Matara

“…This would give a great indication of discovering new novelties that can give a breakthrough in drug discovery.…”
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Laser-Based Propagation of Human iPS and ES Cells Generates Reproducible Cultures with Enhanced Differentiation Potential by Kristi A. Hohenstein Elliott, Cory Peterson, Anuradha Soundararajan, Natalia Kan, Brandon Nelson, Sean Spiering, Mark Mercola, Gary R. Bright

“…Proper maintenance of stem cells is essential for successful utilization of ESCs/iPSCs as tools in developmental and drug discovery studies and in regenerative medicine. Standardization is critical for all future applications of stem cells and necessary to fully understand their potential. …”
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Anti-Inflammatory Prostanoids: Focus on the Interactions between Electrophile Signaling and Resolution of Inflammation by Beatriz Díez-Dacal, Dolores Pérez-Sala

“…However, their complex structure results in an inter- and intramolecular selectivity of the residues being modified, thus opening the way for structure-activity and drug discovery studies. Detailed characterization of cyPG interactions with cellular proteins will help us to understand their mechanism of action fully and establish their therapeutic potential in inflammation.…”
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Therapeutic molecules for multiple human diseases identified from pigeon pea (Cajanus cajan L. Millsp.) through GCâMS and molecular docking by Deepu Mathew, Lidiya John P., Manila T.M., Divyasree P., Sandhya Rajan V.T.K.

“…Keywords: Breast cancer, Drug discovery, Herbal medicine, In silico, Malaria, Measles, Phyto-compounds, Rheumatoid arthritis, Sickle cell disease, Type II diabetes…”
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Antidiabetic Activity of Benzopyrone Analogues in Nicotinamide-Streptozotocin Induced Type 2 Diabetes in Rats by Yogendra Nayak, Venkatachalam Hillemane, Vijay Kumar Daroji, B. S. Jayashree, M. K. Unnikrishnan

“…Benzopyrones are proven antidiabetic drug candidate in diabetic drug discovery. In this view novel synthetic benzopyrone analogues were selected for testing in experimental diabetes. …”
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Exploiting question-answer framework with multi-GRU to detect adverse drug reaction on social media by Jiao-huang Luo, Ai-hua Yang

“…Abstract Adverse Drug Reactions (ADRs) stand out as a pressing challenge in public health and a critical aspect of drug discovery. The dilemma arises from the inherent impossibility of conducting a comprehensive evaluation of a drug before its market release, constrained by the limitations in scale and duration of clinical trials. …”
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Antimalarial, Antioxidant, and Toxicological Evaluation of Extracts of Celtis africana, Grosseria vignei, Physalis micrantha, and Stachytarpheta angustifolia by Michael Konney Laryea, Lawrence Sheringham Borquaye

“…The activities of these plants obtained in this study partly give credence to their folkloric use in herbal medicines and suggest that they could provide promising lead compounds for malaria drug discovery programs.…”
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Etanercept Attenuates Traumatic Brain Injury in Rats by Reducing Brain TNF-α Contents and by Stimulating Newly Formed Neurogenesis by Chong-Un Cheong, Ching-Ping Chang, Chien-Ming Chao, Bor-Chih Cheng, Chung-Zhing Yang, Chung-Ching Chio

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hpvPDB: An Online Proteome Reserve for Human Papillomavirus by Satish Kumar, Lingaraja Jena, Sangeeta Daf, Kanchan Mohod, Peyush Goyal, Ashok K. Varma

“…Affluent information in this reserve could be of help for researchers involved in structural virology, cancer research, drug discovery, and vaccine design.…”
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Diverse Molecular Genotypes of Mycobacterium tuberculosis Complex Isolates Circulating in the Free State, South Africa by Anneke Van der Spoel van Dijk, Pakiso M. Makhoahle, Leen Rigouts, Kamaldeen Baba

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Natural Cyclic Peptides: Synthetic Strategies and Biomedical Applications by Devan Buchanan, Shogo Mori, Ahmed Chadli, Siva S. Panda

“…Looking ahead, the future of cyclic peptides in drug discovery is bright. Emerging trends, including integrating computational tools for rational design, novel cyclization techniques to improve pharmacokinetic profiles, and interdisciplinary collaboration among chemists, biologists, and computational scientists, promise to expand the scope of cyclic peptide-based therapeutics. …”
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A Phage‐Based Approach to Identify Antivirulence Inhibitors of Bacterial Type IV Pili by Tori M. Shimozono, Nancy J. Vogelaar, Megan T. O'Hara, Zhaomin Yang

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Trends in drug repurposing for chronic hepatitis-B infection: Bibliometric-based approach 1990-2024 by Irham Lalu Muhammad, Amukti Danang Prasetyaning, Adikusuma Wirawan, Singh Dilpreet, Chong Rockie, Pranata Satriya, Khairi Sabiah

“…One of today’s scientific efforts that can accelerate drug discovery for CHB is by using the concept of drug repurposing or drug repositioning. …”
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Mining the Proteome of subsp. ATCC 25586 for Potential Therapeutics Discovery: An Approach by Abdul Musaweer Habib, Md. Saiful Islam, Md. Sohel, Md. Habibul Hasan Mazumder, Mohd. Omar Faruk Sikder, Shah Md. Shahik

“…The plethora of genome sequence information of bacteria in recent times has ushered in many novel strategies for antibacterial drug discovery and facilitated medical science to take up the challenge of the increasing resistance of pathogenic bacteria to current antibiotics. …”
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Modelling hepatocellular carcinoma microenvironment phenotype to evaluate drug efficacy by Sara Cherradi, Salomé Roux, Marie Dupuy, Séverine Tabone-Eglinger, Edouard Tuaillon, Marianne Ziol, Eric Assenat, Hong Tuan Duong

“…Importantly, we reported for the first time that our model correctly predicted 34 clinical outcomes to TKIs out of 37 case studies on 32 HCC patients confirming that patient-centric spheroids, combined with our TICK exclusion strategy, are valuable models for drug discovery and opening a near perspective to personalized care.…”
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Effects of atractylodin and β-Eudesmol on P-glycoprotein and Caco-2 cells permeability by Artitaya Thiengsusuk, Wiriyaporn Sumsakul, Kesara Na–Bangchang

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Optimizing Extraction, Evaluating Antioxidant Activity, and Analyzing Bioactive Compounds in Trikaysornmas Formula by Suphatson Limsakul, Orawan Monthakantirat, Yaowared Chulikhit, Juthamart Maneenet, Charinya Khamphukdee, Yutthana Chotritthirong, Achiraya Phasomsap, Chantana Boonyarat, Supawadee Daodee

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Interrelation of Natural Polyphenol and Fibrosis in Diabetic Nephropathy by Ye Ma, Jiakun Wang, Juyue Fan, Huiyang Jia, Jinyao Li

“…Nowadays, natural polyphenolic compounds with excellent safety and efficacy are playing an increasingly important role in drug discovery. Therefore, this review reveals the multiple mechanisms associated with fibrosis in DN, as well as the different signaling pathways (including TGF-β/SMAD, mTORC1/p70S6K, JAK/STAT/SOCS and Wnt/β-catenin) and the potential role in the fibrotic niche. …”
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Structure of the Pseudomonas aeruginosa PAO1 Type IV pilus. by Hannah Ochner, Jan Böhning, Zhexin Wang, Abul K Tarafder, Ido Caspy, Tanmay A M Bharat

“…While Type IV pilus (T4P) structures from other organisms have been previously solved, a high-resolution structure of the native, fully assembled T4P of Pseudomonas aeruginosa, a major human pathogen, would be valuable in a drug discovery context. Here, we report a 3.2 Å-resolution structure of the P. aeruginosa PAO1 T4P determined by electron cryomicroscopy (cryo-EM). …”
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