Molecular graphics, evolution

The impact of molecular graphics studies in lead generation and optimization is overwhelming. Advances in mathematical and computational sciences, coupled to the fast technological evolution of computers, will continue to offer to pharmacochemistry tools of ever-increasing sophistication and efficiency [12],... 

J. M. Blaney, D. W ininger, and J. S. Dixon, Molecular Graphics Society Meeting, Universitiy of York, UK, March 28, 1993. Conformationally Flexible Docking and Evolution of Molecules to Fit a Binding Site of Known Structure. 

The evolution of molecular graphics (7) is described in an earlier ACS Symposium Series book (77) which acts as an interesting precursor to this present volume. Chemical reaction systems such as LHASA (Logic and Heuristics Applied to Synthetic Analysis) 18) and SECS (Simulation and Evaluation of Chemical Synthesis) (79) had long used graphics but it was some time before the first in-house, proprietary system appeared, attracting much interest in the chemical and pharmaceutical industries. This was Upjohn s Compound Information System, COUSIN 20-21). 

Crystal-structure determinations provide atomic coordinates of proteins, nucleic acids, and viruses. Computational studies of these data — using both purely-numerical techniques and interactive graphics — seek the principles of structure, dynamics, function and evolution of living systems at the molecular level. 

In a workshop report, the evolution of the structural representation of sucrose from die establishment of its constitutional formula and conformational features to the present-day possibilities for interactive graphic di lay of its molecular geometry and for the computation of contact surface properties relevant for structure-sweetness relationship considerations has been presented. ... 

In principle, the evolution of a molecular ion on its lowest potential energy surface is governed by the equations of classical (or quantum) mechanics. Consider a molecular ion made up of N atoms. Its evolution is known when we know the values of the 3N coordinates and of the 3N conjugated momenta (related to generalized velocities) as a function of time. This information can be graphically represented as a trajectory in a 6N-dimensional hyperspace, called the phase space. 

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