[Frontiers in Bioscience E5, 399-407, January 1, 2013]

Patents of bio-active compounds based on computer-aided drug discovery techniques

Francisco Prado-Prado1, Xerardo Garcia-Mera1, Jose Enrique Rodriguez-Borges2, Riccardo Concu3, Lazaro Guillermo Perez-Montoto4, Humberto Gonzalez-Diaz4, Aliuska Duardo-Sanchez5

1Department of Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela (USC), Santiago de Compostela, 15782, Spain, 2CIQ-Departamento de Quimica, Facultade de Ciencias, Universidade de Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal, 3Facolta di Farmacia, Dipartimento Farmaco Chimico Tecnologico, UNICA, Cagliari 09124, Italy, 4Department of Microbiology and Parasitology, Faculty of Pharmacy, USC, Santiago de Compostela, 15782, Spain, 5Department of Especial Public Law, Financial and Tributary Law Area, Faculty of Law, USC, 15782, Spain


1. Abstract
2. Introduction
3. CADD Bio-Active compounds patents
3.1. Compounds & Computational method
3.1.1. Aziridinyl quinone antitumor agents
3.1.2. Chalcones for neoplastic disorders
3.1.3. Steroid acting over DNA replication.
3.1.4. Drugs suppressing appetite
3.1.5. Anti-microbial peptidomimetic compounds
3.1.6. Biologically active chalcones
3.1.7. Predictive method for polymers.
3.2. Computational method alone
3.2.1. One-dimensional QSAR models.
3.2.2. Comparative molecular field analysis
3.2.3. Molecular hologram QSAR.
3.2.4. Predictive method for polymers
3.2.5. Molecule Fragmentation Scheme
3.2.6. Method for predicting organic pollutants
3.2.7. Searching compound databases
3.2.8. A 3D-QSAR method
3.2.9. QSAR & pharmacophore fingerprinting
3.2.10. Fast computer data segmenting techniques
4. Notes on Legal issues related to CADD
4.1. Some general remarks
4.2. Short notes on Copyright protection
4.3. A short note on patent protection
5. Conclusions
6. Acknowledgements
7. References


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.