Molecular Modeling and Computer Aided Drug Design. Examples of their Applications in Medicinal Chemistry

2000 ◽  
Vol 7 (2) ◽  
pp. 141-158 ◽  
Author(s):  
F. Ooms
Keyword(s):  
Molecular Modeling ◽  
Drug Design ◽  
Medicinal Chemistry ◽  
Computer Aided Drug Design ◽  
Computer Aided

Using Computer-aided Drug Design and Medicinal Chemistry Strategies in the Fight Against Diabetes

2011 ◽  
Vol 28 (5) ◽  
pp. 787-796 ◽  
Author(s):  
Evandro P. Semighini ◽  
Jonathan A. Resende ◽  
Peterson de Andrade ◽  
Pedro A. B. Morais ◽  
Ivone Carvalho ◽  
...  
Keyword(s):  
Drug Design ◽  
Medicinal Chemistry ◽  
Computer Aided Drug Design ◽  
Computer Aided

scholarly journals Integration of Cassandra and Spark in Computer Aided Drug Design

2021 ◽  
pp. 68-73
Author(s):  
Nitha V R
Keyword(s):  
Big Data ◽  
Molecular Modeling ◽  
Drug Design ◽  
Programming Languages ◽  
New Drugs ◽  
Java Virtual Machine ◽  
Management Tool ◽  
Computer Aided Drug Design ◽  
Modeling Tool ◽  
Computer Aided

The primary purpose of this paper is to provide feasibility study of Cassandra and spark in Computer Aided Drug Design (CADD). The Apache Cassandra database is a big data management tool which can be used to store huge amount of data in different file formats. A huge database can be designed with details of all known molecules or compounds that are existing on earth. The information regarding the compounds such as selectivity, solubility, synthetic viability, affinity, adverse reactions, metabolism and environmental toxicity along with the 3 D structure of molecule can be stored in this big database. A data analytics tool “spark” can be efficiently used in mining and managing huge data stored in the database. Integrating big data in CADD helps in identifying the candidate drugs within minutes, not years. It may take eight to fifteen years to develop a new drug traditionally. Spark is written in Scala Programming Language which runs on Java Virtual Machine (JVM) and it supports Scala, Java and Python Programming languages .Cassandra can provide connectors to different programming languages, hence it’s very easy to integrate any other molecular modeling tool with Spark. A python based molecular modeling tool called Pymol can be easily implemented with Spark. CADD helps in identifying new drugs by computational means thus eliminating unnecessary cost incurred in chemical testing of drugs.

scholarly journals 26th Annual GP2A Medicinal Chemistry Conference & 32nd Journées Franco-Belges de Pharmacochimie

2019 ◽  
Vol 12 (2) ◽  
pp. 73
Author(s):  
Patrick Dallemagne ◽  
Christophe Rochais ◽  
Pascal Marchand ◽  
Thierry Besson
Keyword(s):  
Drug Design ◽  
Natural Product ◽  
Protein Interactions ◽  
Medicinal Chemistry ◽  
Young Researcher ◽  
Protein Protein Interactions ◽  
Computer Aided Drug Design ◽  
Computer Aided ◽  
Wide Group ◽  
New Strategies

As a joint meeting, the 26th Medicinal Chemistry Conference of GP2A and 32nd Journées Franco-Belges de Pharmacochimie took place between 13th and 15th June at Asnelles sur Mer (Normandie, France), providing a unique opportunity for a wide group of European medicinal chemists to engage. Topics included chemical tools for medicinal chemistry, protein-protein interactions, epigenetics, natural product-inspired molecules, computer-aided drug design, and new strategies for the design and development of drugs. Abstracts of invited lectures, proffered young researcher communications, flash communications and posters presented during the meeting are collected in this report.

Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors

2016 ◽  
Vol 23 (17) ◽  
pp. 1708-1724 ◽  
Author(s):  
Eleni Vrontaki ◽  
Georgia Melagraki ◽  
Eleanna Kaffe ◽  
Thomas Mavromoustakos ◽  
George Kokotos ◽  
...  
Keyword(s):  
Drug Design ◽  
Computer Aided Drug Design ◽  
Computer Aided

Prospects for Discovering the Secondary Metabolites of Cordyceps Sensu Lato by the Integrated Strategy

2020 ◽  
Vol 17 (2) ◽  
pp. 97-120
Author(s):  
Shabana Bibi ◽  
Yuan-Bing Wang ◽  
De-Xiang Tang ◽  
Mohammad Amjad Kamal ◽  
Hong Yu
Keyword(s):  
Drug Design ◽  
Biological Activities ◽  
Design Methods ◽  
Chinese Herbs ◽  
Active Metabolites ◽  
Computer Aided Drug Design ◽  
Design Concepts ◽  
Conventional Drug ◽  
Computer Aided ◽  
Design Techniques

: Some species of Cordyceps sensu lato are famous Chinese herbs with significant biological activities, often used as edible food and traditional medicine in China. Cordyceps represents the largest entomopathogenic group of fungi, including 40 genera and 1339 species in three families and incertae sedis of Hypocreales. Objective: Most of the Cordyceps-derivatives have been approved clinically for the treatment of various diseases such as diabetes, cancers, inflammation, cardiovascular, renal and neurological disorders and are used worldwide as supplements and herbal drugs, but there is still need for highly efficient Cordyceps-derived drugs for fatal diseases with approval of the U.S. Food and Drug Administration. Methods: Computer-aided drug design concepts could improve the discovery of putative Cordyceps- derived medicine within less time and low budget. The integration of computer-aided drug design methods with experimental validation has contributed to the successful discovery of novel drugs. Results: This review focused on modern taxonomy, active metabolites, and modern drug design techniques that could accelerate conventional drug design and discovery of Cordyceps s. l. Successful application of computer-aided drug design methods in Cordyceps research has been discussed. Conclusion: It has been concluded that computer-aided drug design techniques could influence the multiple target-focused drug design, because each metabolite of Cordyceps has shown significant activities for the various diseases with very few or no side effects.

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