Status: Help Solve This Challenge

Synopsis
In silico drug discoveries made headway in the last decade giving rise to the possibility of discovering drugs based on their chemistry, molecular structure, their docking ability to the receptors coupled with the knowledge gained in proteomics and genomics. However, still many parameters affect such discovery. 3D structure of the molecule in crystal and its structure in biological fluids coupled with other physicochemical parameters and individual pharmcogenomics and what is called ADMETox or absorption, distribution, metabolism, excretion and toxicity of the particular drug, cannot be ascertained with precision. Most of these testings are now carried out using High throughput screening methods using sophisticated instruments and cellular assay followed by preclinical testing in animals.
The challenge wants to shorten such times using an in silico method which can reduce the time to drug discovery and also predict with accuracy the ADMETox and adverse drug reactions with the common drugs. 

Significance
The solution can shorten the route to drug discovery from 10 to 15 years which is the industry norms for all discovery through the conventional route. Though many in silico methods are in place as of date, they do not address all the problems in drug discovery such as ADMETox or absorption, distribution, metabolism, excretion and toxicity of the particular drug, ease of synthesis, adverse drug reactions, etc., The new method or software will reduce the time of release of new drugs with least toxicity but with high and specific efficiency. 

Bottlenecks
Major bottlenecks in the in silico methods is that they cannot address ADMETox for the molecules, possible drug interaction, adverse reaction, how the drug will be handled by the body, ease of synthesis, its possible metabolic fate, toxicity of the metabolites and the pharacogenomics, to name a few. 

Details
http://www.ncbi.nlm.nih.gov/books/NBK169736/
http://www.bbc.com/news/health-18095669
http://www.ijarcsse.com/docs/papers/Volume_3/5_May2013/V3I5-0282.pdf
http://journal.imbio.de/articles/pdf/jib-116.pdf

What has been tried that hasn’t worked
Several in silico methods such as docking tools, QSAR, Pharmcophore mapping, 3D elucidation methods, proteomics and genomics tools have been tried. The existing tools do not address the problems completely as mentioned in the challenge statement.

Verification of why this is an industry-wide problem
A key aspect of this problem is the decreasing number of truly innovative new medicines approved by the US Food and Drug Administration (FDA) and other major regulatory bodies around the world over the past 5 years (in which 50% fewer new molecular entities (NMEs) were approved compared with the previous 5 years. 
http://www.nature.com/nrd/journal/v11/n1/full/nrd3648.html

Half a century ago, in the drug industry’s golden era, we were bestowed with countless pills to lower blood pressure, control blood sugar and get rid of infections. But today it costs about $1bn to bring a new medicine to market, a process that can take 15 years, says a BBC Report: “The End of drug Discovery?
http://www.bbc.com/news/health-18095669
http://www.ddw-online.com/business/p191021-the-challenges-of-the-changing-drug-discovery-model-fall-12.html

Solution Criteria
Criteria that must be met

Required for having the challenge being solved:
1. In silico method for the drug discovery can be a standalone tool or set of tools, for creating and testing molecules which can be analysed for ADMETox problems for the created / existing drugs or possible use of phytochemicals. 
2. The methods developed should clearly bring about the scientific validity of test methods, parameters used for study clearly outlining why their method is superior to the existing methods.
3. This challenge will of course require to provide reasons why the current methods are not able to achieve certain ideals and a comparative table of the existing methods with the developed one need to be described.
4. The method should address half life period, drug solubility, possibility and ease of synthesis, why it would address the disease cure or remission or relief, its pharmacokinetics and pharmocodynamics, how it is affected with the known enzyme reactions such as Cytochrome P450 isoenzymes that lead to several drug interactions and toxicities, its excretion and its possible structure when excreted and the toxicity of the new metabolite. 
5. Solving teams need to provide at least about a dozen examples of known drugs belonging to various classes to be subjected to this method to prove their point that the software works. 
6. The interface should be user friendly and the user need not be an expert in software is to be addressed. 
7. The method should be applicable to a large variety of compounds whether they are small molecular weight compounds or large macromolecules.
8. Creation of an IPR or software which is unique and be marketed or licensed is important. 
9. The software should be able to address the ease of synthesis of drug discovered.

What is acceptable?
The challenge is aware of the complexity and the nature of the problem and hence at least if the major problems such as ADMETox, ADR, and comparative advantage over the existing drugs could be established, the challenge could be considered solved. 

Paths the solution might lie along
The path requires a complete understanding of not just software development but of the chemistry of the molecules, structure-function knowledge, pharmacology, drug interaction mechanism, biochemistry, integrated metabolism in human and pathogens, unique pathways, receptors, agnostic and antagonistic reactions with other common drugs, phytochemicals, their nature, chemistry and a library of such compounds and a knowledge on why the present tools failed completely or partially are required to get this problem solved. 

Areas of knowledge or expertise that would be helpful in solving this challenge
1. Pharmacology 2. Bioinformatics 3. Chemoinformatics 4. Pharmacogenomics, 5. pharamcodynamics, 6. Software development 7. 3D structure and animation developers 8. Proteomics experts 9. Genomics experts 10. Synthetic chemists 10. Biotechnology 11. Biophysics 12. Molecular Biologists and others.

Thoughts on the cost of providing a proof-of-concept or prototype
In my opinion, if an individual or a team develops a full fledged software addressing these concerns, through crowdsourcing they can be awarded even $100,000.00 which still is cheap. The companies if they buy this exclusively can pay in millions. Alternatively such software(s) can be licensed to many companies so that an annual turnover in millions is guaranteed. 

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Source: Ideaconnection