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In recent times, there has been an increased use of Computer-Aided Drug Discovery (CADD) techniques in Medicinal Chemistry as auxiliary tools in drug discovery. Whilst the ultimate goal of Medicinal Chemistry research is for the discovery of new drug candidates, a secondary yet important outcome that results is in the creation of new computational tools. This process is often accompanied by a lack of understanding of the legal aspects related to software and model use, that is, the copyright protection of new medicinal chemistry software and software-mediated discovered products. In the center of picture, which lies in the frontiers of legal, chemistry, and biosciences, we found computational modeling-based drug discovery patents. This article aims to review prominent cases of patents of bio-active organic compounds that involved/protect also computational techniques. We put special emphasis on patents based on Quantitative Structure-Activity Relationships (QSAR) models but we include other techniques too. An overview of relevant international issues on drug patenting is also presented.
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http://dx.doi.org/10.2741/e623 | DOI Listing |
SAR QSAR Environ Res
September 2025
Laboratory of Drug Design and Discovery, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Evaluating the permeability of different molecular structures across the Caco-2 cell line is crucial for drug discovery and development. The present study primarily focuses on developing machine learning-based multiclass classification models for predicting the permeability of molecules across the Caco-2 cell line. However, the class imbalance in permeability datasets poses a significant challenge for developing predictive models in the case of multiclass analysis.
View Article and Find Full Text PDFChem Biol Drug Des
September 2025
Laboratory of Biochemistry and Animal Toxins, Institute of Biotechnology, Federal University of Uberlandia, Uberlandia, MG, Brazil.
Leishmaniasis, a disease caused by Leishmania parasites, poses a significant health threat globally, particularly in Latin America and Brazil. Leishmania amazonensis is an important species because it is associated with both cutaneous leishmaniasis and an atypical visceral form. Current treatments are hindered by toxicity, resistance, and high cost, driving the need for new therapeutic targets and drugs.
View Article and Find Full Text PDFFuture Med Chem
September 2025
Computational Science & Artificial Intelligence, Xenon Pharmaceuticals Inc, Burnaby, BC, Canada.
Aims: To develop a machine learning (ML) model for early-stage prediction of human half-life of oral central nervous system (CNS) drugs and to establish a curated dataset, including key and data, to support future modeling efforts.
Materials & Methods: Human and rat half-life, plasma protein binding (PPB), and liver microsomal clearance (LM) data for 76 diverse CNS drugs and candidates were obtained from public sources or evaluated at WuXi AppTec. Gradient tree boosting (GTB) models were constructed using ChemAxon's Trainer Engine.
Future Med Chem
September 2025
School of Pharmacy, Graphic Era Hill University, Dehradun, India.
Thiophene derivatives have gained considerable interest lately due to their potential as anti-inflammatory agents. Their structural flexibility and capacity to interact with key enzymes involved in inflammatory processes position them as promising candidates for drug development. This review provides a comprehensive overview of the latest research, focusing on the synthesis and therapeutic evaluation of thiophene-based compounds that act as inhibitors of cyclooxygenase (COX) and lipoxygenase (LOX) enzymes.
View Article and Find Full Text PDFJ Org Chem
September 2025
Shenzhen Key Laboratory of Small Molecule Drug Discovery and Synthesis, Shenzhen Grubbs Institute, Guangming Advanced Research Institute, Department of Chemistry, and Guangdong Provincial Key Laboratory of Catalysis, Southern University of Science and Technology, Shenzhen 518055, Guangdong, P. R. Ch
Catalytic C-N coupling reactions are among the most important bond-forming events in synthetic chemistry. Ammonium salts are economic and easily available inorganic compounds, serving as ideal nitrogen sources for nitrogen-containing organic compounds. The use of ammonium salts highlights the synthesis of -containing organic compounds from inorganic compounds.
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