Molecular operating environment program

Figure 2.3 shows the effect of applying these CNS leadlike filters to an in-house data set of298 compounds. As the aim was to demonstrate how a conventional lead differs from a CNS lead, aH compounds in the data set were compliant with the leadlike filters specified by Oprea et al. [49]. A univariate analysis was performed with all 2D descriptors available in the Molecular Operating Environment (MOE) program, and the most highly correlated individual descriptors (TPSA, vsa pol, vsa acc) were related to surface polarity. 

In generating molecular ions from molecules, and fragment ions from molecular ions, the program applies only the primitive operations which are motivated, by certain structural environments that exist in the subject structure. It does not perform every primitive operation in every situation. The IG program rests on the assumption that the given motivations to perform the primitive operations are a soimd basis on which to work. In its current implementation, the IG will perform the following primitive operations, given the proper structural situation ... 

Feller, D., Schuchardt, K., Jones, D., 1998, Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, Washington 99352, USA, and funded by the U. S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U. S. Department of Energy under contract DE-AC06-76RLO 1830. 

Size exclusion liquid chromatography M) has been widely used to characterize distributions of molecular weights in polymer specimens. This paper describes a package of computer programs for automatic data collection and data reduction in size exclusion liquid chromatography (2). The programs and the environment in which they operate are carefully tailored to emphasize the interaction between the user and his data rather than the Interaction between the user and the computer. The system we describe differs from that described by Koehler et al. (J) in that all functions are performed by a stand-alone system. 

The required modifications of the response equations follow closely those that occur for the homogeneous dielectric medium and heterogeneous dielectric media methods [10— 14,82-84,91], The different methods differ only by the representation of the effective operators. Furthermore, the mathematical structure of the WQM/CM-induced modifications to the response equations is similar to those for response equations for the molecule in vacuum [90], For the actual implementation of the contributions to the response equations due to the interactions between the molecular subsystem and the structured environment, it is easily observed that one needs to define, formulate and calculate the effective QM/CM operators and to insert these into an existing response program. 

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