1. accelrys.com/resource-center/case-studies/archive

Accelrys develops modeling software designed to provide answers to these questions. Accelrys' Cerius2™, a leading simulation and modeling environment, has modules for computing compound properties such as lipophilicity, hydrogen bond donor and acceptor capabilities, and others that are of general interest to pharmaceutical drug development companies (C2.Descriptor+). This program can also compute how well a given set of molecules covers property space (C2.QSAR+). Other modules can be used to enumerate electronic libraries of compounds that provide uniform coverage of property space (C2.AnalogBuilder, C2.LibEngine). These libraries can be controlled so that all members turn out to be chemically synthesizable by practical routes. Cerius2 also has methods for comparing different libraries (C2.LibCompare). In this example, the RSP existing collection against a more ideal hypothetical library. Finally, a subset of compounds can be computed, including examples from both libraries, that provides optimal coverage of property space (C2.Diversity).

2. http://syrris.com/batch-products/bioisostere-software

Medstere is innovative bioisostere replacement software designed specifically for medicinal chemists. It shortens lead optimization cycles by suggesting thousands of obvious and non-obvious alternatives to a known lead. By intelligently ranking compounds from the view point of proteins it offers structurally diverse suggestions.

Intelligent: Generates highly innovative ideas for lead molecules in new areas of chemical space, overcoming the 'chemotype trap'.

Extremely accurate: Identifies structurally diverse bioisosteres with or without knowledge of the target protein's structure.

Easy to use: Interface quickly creates a range of potential lead molecules from initial 2D or 3D lead structure and scores them.

Innovative: Medstere ensures that suggested molecules are synthesizable by using fragments from databases of hundreds of thousands of commercially available compounds.

Easy analysis: Visualize results in detail side-by-side, or using powerful new tools to cluster similar chemotypes.

Comprehensive: Medstere comes with a large database of fragments generated from commercially available compounds.

Real time filtering: Invaluable results filtering according to logP, TPSA, Rule of Five, etc. enables rapid selection of new compounds.

Efficient: Helps to ensure that your leads are free from known IP, ADME or toxicity issues.

Hope this helps.

H. Levenson

MarvinSketch, you need to draw the 2D structure, then the software will check for similar structures on the PubChem or ChemSpider from which you can predict the synthesis route based on information derived from similar structures.

Molecular Networks Inc. Tool "Sylvia".

http://www.molecular-networks.com/products/sylvia

Reaxys data base is really good, www.reaxys.com, you will need acces from your institution to it.

http://www.reaxys.com

Try SciFinder

I should think that your question is a bit improperly posed. Prediction means much more than application of known knowledge to ascertain the likelihood of impediment.

According to the state of the art, it can be said that with enough resources (time, money, manpower), most of the stable organic molecules can be synthesized. Synthetic organic chemists have synthesized very complex molecules in recent times, that a decade ago were undrimable to be prepared.See for example many of the accomplishments of the groups of Corey, Baran, Nicolau, Ley, Aggarwal, etc.

No tool, you can serach database if its know then you can floow that chemistry otherwise you should be able to analyse and synthesize :)

@John. Good question. Could your research be the building of such a tool?

I heard that the group of Professor E.J. Corey was involved in developing such software... but I am not exactly sure... Give it a search...

Even if it is not. Give microbes a chance to do it.

Up till date it is knowledge based :-)

SimBioSys ARChem Route Designer

ARChem - Route Designer is an expert system aimed at helping chemists design viable synthetic routes for their target molecules.