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Showing posts with label CADD and Bioinformatics. Show all posts
Showing posts with label CADD and Bioinformatics. Show all posts
Friday, August 20, 2010
What is Drug Design ?
2:13 AM
GCbioinfo
endeavor. Drug discovery is mostly portrayed as a linear, consecutive process that starts with target and lead discovery, followed by lead optimization and pre-clinical in vitro and in vivo studies to determine if such compounds satisfy a number of pre-set criteria for initiating clinical development. For the pharmaceutical industry, the number of years to bring a drug from discovery to market is approximately 12-14 years and costing upto $1.2 - $1.4 billion dollars. Traditionally, drugs were discovered by synthesizing compounds in a time-consuming multi-step processes against a battery of in vivo biological screens and further investigating the promising candidates for their pharmacokinetic properties, metabolism and potential toxicity. Such a development process has resulted in high attrition rates with failures attributed to poor pharmacokinetics (39%), lack of efficacy (30%), animal toxicity (11%), adverse effects in humans (10%) and various commercial and miscellaneous factors. Today, the process of drug discovery has been revolutionized with the advent of genomics, proteomics, bioinformatics and efficient technologies like, combinatorial chemistry, high throughput screening (HTS), virtual screening, de novo design, in vitro, in silico ADMET screening and structure-based drug design.
What is in-silico Drug Design ?
In silico methods can help in identifying drug targets via bioinformatics tools.
They can also be used to analyze the target structures for possible binding/ active sites, generate candidate molecules, check for their drug likeness , dock these molecules with the target , rank them according to their binding affinites , further optimize the molecules to improve binding characteristics
The use of computers and computational methods permeates all aspects of drug discovery today and forms the core of structure-based drug design. High-performance computing, data management software and internet are facilitating the access of huge amount of data generated and transforming the massive complex biological data into workable knowledge in modern day drug discovery process. The use of complementary experimental and informatics techniques increases the chance of success in many stages of the discovery process, from the identification of novel targets and elucidation of their functions to the discovery and development of lead compounds with desired properties. Computational tools offer the advantage of delivering new drug candidates more quickly and at a lower cost. Major roles of computation in drug discovery are; (1) Virtual screening & de novo design, (2) in silico ADME/T prediction and (3) Advanced methods for determining protein-ligand binding
Why in-silico Drug Design is significant ?
As structures of more and more protein targets become available through crystallography, NMR and bioinformatics methods, there is an increasing demand for computational tools that can identify and analyze active sites and suggest potential drug molecules that can bind to these sites specifically. Also to combat life-threatening diseases such as AIDS, Tuberculosis, Malaria etc., a global push is essential. Millions for Viagra and pennies for the diseases of the poor is the current situation of investment in Pharma R&D. Time and cost required for designing a new drug are immense and at an unacceptable level. According to some estimates it costs about $880 million and 14 years of research to develop a new drug before it is introduced in the market Intervention of computers at some plausible steps is imperative to bring down the cost and time required in the drug discovery process
What is in-silico Drug Design ?
In silico methods can help in identifying drug targets via bioinformatics tools.
They can also be used to analyze the target structures for possible binding/ active sites, generate candidate molecules, check for their drug likeness , dock these molecules with the target , rank them according to their binding affinites , further optimize the molecules to improve binding characteristics
The use of computers and computational methods permeates all aspects of drug discovery today and forms the core of structure-based drug design. High-performance computing, data management software and internet are facilitating the access of huge amount of data generated and transforming the massive complex biological data into workable knowledge in modern day drug discovery process. The use of complementary experimental and informatics techniques increases the chance of success in many stages of the discovery process, from the identification of novel targets and elucidation of their functions to the discovery and development of lead compounds with desired properties. Computational tools offer the advantage of delivering new drug candidates more quickly and at a lower cost. Major roles of computation in drug discovery are; (1) Virtual screening & de novo design, (2) in silico ADME/T prediction and (3) Advanced methods for determining protein-ligand binding
As structures of more and more protein targets become available through crystallography, NMR and bioinformatics methods, there is an increasing demand for computational tools that can identify and analyze active sites and suggest potential drug molecules that can bind to these sites specifically. Also to combat life-threatening diseases such as AIDS, Tuberculosis, Malaria etc., a global push is essential. Millions for Viagra and pennies for the diseases of the poor is the current situation of investment in Pharma R&D. Time and cost required for designing a new drug are immense and at an unacceptable level. According to some estimates it costs about $880 million and 14 years of research to develop a new drug before it is introduced in the market Intervention of computers at some plausible steps is imperative to bring down the cost and time required in the drug discovery process
Bioinformatics in Computer-Aided Drug Design
12:37 AM
GCbioinfo
Thursday, August 19, 2010
Computer aided drug design and bioinformatics:
5:09 AM
GCbioinfo
Drug design is an integrated developing discipline. It involves the study
of effects of biologically active compound on the basis of molecular interaction
in terms of molecular structure or its physiochemical properties involved.
The development of new methods in the field of molecular biology and computer
science, has improved the tools for drug design significantly. More and more
new drugs are developed with the help of computer technique.
The field of bioinformatics has become a major part of the drug design that
plays a key role for validation drug targets. Bioinformatics can help in understanding
of complex biological processes and help improve in understanding of complex
biological processes and help improve drug discovery.
Drug design is an iterative process that begins when a chemist identifies a
compound that displays an interesting biological profile and ends when both
the activity profile and the chemical synthesis of the new chemical entity are
optimized. In general, clinically used drugs are not discovered. The compound
likely discovered as lead compound. The lead is a prototype compound that has
a desired biological or pharmacological activity but may have many undesirable
characteristics eg. high toxicity, insolubility etc. For designing of
drug there are two types of hypothesis viz. Drug discovery with out lead and
lead discovery.
Traditional approaches to drug discovery rely on a step-wise synthesis and screening program for large numbers of compounds to optimize activity profiles. Nobody could design a drug before knowing more about the disease or infectious process than past. For "rational" design, the first necessary step is the identification of a molecular target critical to a disease process or an infectious pathogen. Then the important prerequisite of "drug design" is the determination of the molecular structure of target, which makes sense of the word “rational”.
of effects of biologically active compound on the basis of molecular interaction
in terms of molecular structure or its physiochemical properties involved.
The development of new methods in the field of molecular biology and computer
science, has improved the tools for drug design significantly. More and more
new drugs are developed with the help of computer technique.
The field of bioinformatics has become a major part of the drug design that
plays a key role for validation drug targets. Bioinformatics can help in understanding
of complex biological processes and help improve in understanding of complex
biological processes and help improve drug discovery.
Drug design is an iterative process that begins when a chemist identifies a
compound that displays an interesting biological profile and ends when both
the activity profile and the chemical synthesis of the new chemical entity are
optimized. In general, clinically used drugs are not discovered. The compound
likely discovered as lead compound. The lead is a prototype compound that has
a desired biological or pharmacological activity but may have many undesirable
characteristics eg. high toxicity, insolubility etc. For designing of
drug there are two types of hypothesis viz. Drug discovery with out lead and
lead discovery.
Traditional approaches to drug discovery rely on a step-wise synthesis and screening program for large numbers of compounds to optimize activity profiles. Nobody could design a drug before knowing more about the disease or infectious process than past. For "rational" design, the first necessary step is the identification of a molecular target critical to a disease process or an infectious pathogen. Then the important prerequisite of "drug design" is the determination of the molecular structure of target, which makes sense of the word “rational”.
