In silico analysis• In silico = "performed on computer or via computer simulation.“• coined in 1989• in vivo, in vitro, and in situ, – experiments done in living organisms, outside of living organisms, and where they are found in nature, respectively.• Defn : “Analysis performed using computers in conjunction with informatics capabilities”.
• first used in public in 1989 in the workshop "Cellular Automata: Theory and Applications" in Los Alamos, New Mexico. – "DNA and RNA Physicochemical Constraints, Cellular Automata and Molecular Evolution“ • Pedro Miramontes
• In silico has been used in white papers written to support the creation of bacterial genome programs by the• Commission of the European Community. The first referenced paper where "in silico" appears was written by a• French team in 1991. The first referenced book chapter where "in silico" appears was written by Hans B.
• Sieburg in 1990 and presented during a Summer School on Complex Systems at the Santa Fe Institute.• The phrase "in silico" originally applied only to computer simulations that modeled natural or laboratory• processes (in all the natural sciences), and did not refer to calculations done by computer generically.
Drug discovery with virtual screening• Potential to speed the rate of discovery reducing expensive lab work and clinical trials.• Producing and screening drug candidates• Using EADock, -potential inhibitors to an enzyme associated with cancer activity in silico.• Differs from use of expensive robotic labs to physically test thousands of diverse compounds a day, following further testing
Cell models• Efforts to establish computer models of cellular behavior.• In silico model of tuberculosis to aid in drug discovery -faster than real time simulated growth rates – phenomena to be observed in minutes rather than months
Genetics• Digital genetic sequences obtained from DNA sequencing may be – stored in sequence databases, be analyzed – digitally altered and/or – used as templates for creating new actual DNA Using artificial gene synthesis.
Other examplesIn silico computer-based modeling technologies have also been applied in:• Whole cell analysis of prokaryotic and eukaryotic hosts – E. coli, B. subtilis, yeast, CHO- or human cell lines
• Bioprocess development and optimization – optimization of product yields• Analysis, interpretation and visualization of heterologous data sets from various sources – genome,• transcriptome or proteome data