Predicting key example compounds in competitors' patent applications using structural information alone.

Predicting key example compounds in competitors' patent applications using structural information alone. Research Abstract Details 

Research Abstract Table of Contents

Jump to the:

Predicting key example compounds in competitors' patent applications using structural information alone. Abstract Text:

Kazunari Hattori,Hiroaki Wakabayashi,Kenta Tamaki,Kazunari Hattori,Hiroaki Wakabayashi,Kenta Tamaki,

In drug discovery programs, predicting key example compounds in competitors' patent applications is important work for scientists working in the same or in related research areas. In general, medicinal chemists are responsible for this work, and they attempt to guess the identity of key compounds based on information provided in patent applications, such as biological data, scale of reaction, and/or optimization of the salt form for a particular compound. However, this is sometimes made difficult by the lack of such information. This paper describes a method for predicting key compounds in competitors' patent applications by using only structural information of example compounds. Based on the assumption that medicinal chemists usually carry out extensive structure-activity relationship (SAR) studies around key compounds, the method identifies compounds located at the centers of densely populated regions in the patent examples' chemical space, as represented by Extended Connectivity Fingerprints (ECFPs). For the validation of the method, a total of 30 patents containing structures of launched drugs were selected to test whether or not the method is able to predict key compounds (the launched drugs). In 17 out of the 30 patents (57%), the method was able to successfully predict the key compounds. The result indicates that our method could provide an alternative approach to predicting key compounds in cases where the conventional medicinal chemist's approach does not work well. This method could also be used as a complement to the traditional medicinal chemist's approach.

Predicting key example compounds in competitors' patent applications using structural information alone. Publishing Authors By Initials

K Hattori,H Wakabayashi,K Tamaki,K Hattori,H Wakabayashi,K Tamaki,

For similar abstracts research abstracts see: abstracts research

PUBMED ID PMID:

MEDLINE DATE: 2008 Jan-Feb

Predicting key example compounds in competitors' patent applications using structural information alone. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of chemical information and modeling

VOLUME: 48

Page Numbers: 135-42

Journal Abbreviation:

ISSN: 1549-9596

DAY: 5

MONTH: 01

YEAR: 2008

Predicting key example compounds in competitors' patent applications using structural information alone. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 101230060

Predicting key example compounds in competitors' patent applications using structural information alone. Keywords Mesh Terms:

KEYWORDS:

MESH TERMS:

Chemical & Substance for Abstract: Predicting key example compounds in competitors' patent applications using structural information alone. Information

Substance Name:

Registry Number:

Grant and Affiliation Information for Predicting key example compounds in competitors' patent applications using structural information alone.

AFFILIATION: Medicinal Chemistry Technologies and Research Informatics, Pfizer Global Research and Development, Nagoya Laboratories, Pfizer Inc., 5-2 Taketoyo, Aichi 470-2393, Japan.

Country: United States

AGENCY:

GRANT:

ACRONYM:

MEDLINETA: J Chem Inf Model

REFSOURCE:

DATABASENAME:

ACCESSION NUMBER:

Number Hits: 0

Predicting key example compounds in competitors' patent applications using structural information alone Related Publications

• A case of milia en plaque successfully treated with oral etretinate.
• Activation of rabbit muscle fructose 1,6-bisphosphatase by histidine and carnosine.
• An unusual manifestation of linear scleroderma 'en coup de sabre' on the vertex and frontoparietal regions.
• Big Mitogen-Activated Protein Kinase 1 (BMK1)/Extracellular Signal Regulated Kinase 5 (ERK5) Is Involved in Platelet-Derived Growth Factor (PDGF)-Induced Vascular Smooth Muscle Cell Migration.
• CD19 expression in B cells is important for suppression of contact hypersensitivity.
• Chemical composition of the wax secreted by a scale insect (Ceroplastes pseudoceriferus Green).
• Comparison of (99m)Tc-annexin A5 with (18)F-FDG for the detection of atherosclerosis in ApoE-/- mice.
• Comparison of MET-PET and FDG-PET for differentiation between benign lesions and lung cancer in pneumoconiosis.
• Construction of a plasmid used for the expression of a sevenfold-mutant barley beta-amylase with increased thermostability in Escherichia coli and properties of the sevenfold-mutant beta-amylase.
• Current opinions and recommendations on multimodal intraoperative monitoring during spine surgeries.
• Decreased myocardial beta-adrenergic receptor density in relation to increased sympathetic tone in patients with nonischemic cardiomyopathy.
• Formation of C14-erythromycin-ribosome complex.
• Glucose-stimulated cAMP-protein kinase a pathway in yeast Saccharomyces cerevisiae.
• Interconversion of the tritium labeled anserine and carosine in rat liver and muscle.
• Isolation of tetradecan-1,14-dioic acid from the comstock mealybug,Pseudococcus comstocki Kuwana (Homoptera: Pseudococcidae).
• Loss of heterozygosity is induced in Candida albicans by ultraviolet irradiation.
• Lymphadenopathy due to amyloidosis secondary to Sjögren syndrome and systemic lupus erythematosus detected by F-18 FDG PET.
• Mechanism of liver tyrosine aminotransferase increase in ethanol-treated mice and its effect on serum tyrosine level.
• Necrobiotic xanthogranuloma with paraproteinemia successfully treated with melphalan, prednisolone and skin graft.
• Predicting key example compounds in competitors' patent applications using structural information alone.
• Recent advances on pathogenesis and therapies in systemic sclerosis.
• Serum chemokine profiles in patients with alopecia areata.
• Serum levels of IgE anti-BP180 and anti-BP230 autoantibodies in patients with bullous pemphigoid.
• Splenic cysts.
• Treatment of 153 Japanese patients with Q-switched alexandrite laser.
• [Clinical value of 13N-ammonia PET in assessment of cardiac disease: meta-analysis]
• [Evaluation of the product specific standard input function for the IMP-ARG method]
• [Improvement of classroom teaching in medical-surgical nursing]
• [Questions and answers in clinical training. The exchange of student information between teachers and clinical instructors]
• [Training to nurture the attitude necessary in nursing--through analysis of 3 examples from scenes in clinical training]