Making real molecules in virtual space

poster · 16 years ago
by Szilárd Dóránt, Miklós Vargyas, György Pirok, Ferenc Csizmadia, Nóra Máté, Jenő Varga (ChemAxon)

The computational description of chemical structures is a well established area. The field of synthetic chemistry, however, still does not have adequate software tools, since preparative chemistry is an experimental science full of unexpected transformations.

The mathematical foundation is too complicated to solve and there is no standard method to describe the valuable knowledge of experienced synthetic chemists in exact formulas, which could be evaluated by computers. In the scope of this presentation, we will introduce ChemAxon's approach for modeling reactions, a software component able to generate synthetically feasible products and some interesting applications of this technology.

The number of known compounds is permanently growing, currently, more than 24 millions are registered in the Chemical Abstracts

  1. But this is only a teeny-weeny part of the realizable molecules. The estimated number of realizable molecules is so high due to the wonderful variability of organic elements
  2. Even much higher than the number of atoms in the Universe, which can be estimated from its mass
  3. Our current technology does not enable us to synthesize and test most of the possible compounds in the foreseeable future, thus, we need something much faster and cheaper than preparative or combinatorial synthesis helping us to select those few molecules worth to be synthesized.

9th Annual InfoTechPharma® Conference, 15-16 March, 2005.