DISCO features

MESH) equations which are solved for the whole column, decanter included and taking into account the liquid-liquid phase split. Numerical treatment of the Differential Algebraic Equation (DAE) system and discrete events handling is performed with DISCo, a numerical package for hybrid systems with a DAE solver based on Gear s method. The column technical features and operating conditions are shown in Table 4. A sequence of two operational batch steps, namely... 

DISCO considers three-dimensional conformations of compounds not as coordinates but as sets of interpoint distances, an approach similar to a distance geometry conformational search. Points are calculated between the coordinates of heavy atoms labeled with interaction functions such as HBD, HBA or hydrophobes. One atom can carry more than one label. The atom types are considered as far as they determine which interaction type the respective atom would be engaged in. The points of the hypothetical locations of the interaction counterparts in the receptor macromolecule also participate in the distance matrix. These are calculated from the idealized projections of the lone pairs of participating heavy atoms or H-bond forming hydrogens. The hydrophobic points are handled in a way that the hydrophobic matches are limited to, e.g., only one atom in a hydrophobic chain and there is a differentiation between aliphatic and aromatic hydrophobes. A minimum constraint on pharmacophore point of a certain type can be set, e.g. if a certain feature is known to be required for activity [53, 54]. 

The pharmacophore points in the Tripos implementation of DISCO, currently marketed under the name DISCOtech , can be represented as Tripos UNITY [56] query features and the models can be used directly for UNITY database searches or in combination with 3D QSAR such as CoMFA as described in [57]. 

Similarly to other software packages such as DISCO and Catalyst, Phase uses chemical features (hydrophobic, H-bond acceptors, H-bond donors, negative charge, positive charge, aromatic ring) to define the pharmacophore points called sites. These features are encoded in SMARTS and can be edited. H-bond-ing features are vectorized features (their directionality is considered). 

The seven compounds were first subjected to an exhaustive conformational search utilizing the Monte Carlo (MC) Multiple Minimum algorithm as available in MacroModel. The resulting conformers were then clustered using distances between the potential pharmacophore features. A minimum energy conformation in each of the clusters was used as input to DISCO algorithm. DISCO models were visually inspected and one of them was used as a 3-D query in the... 

Although Catalyst was not a commercial success (the company BioCAD folded in 1994, and the software was taken over by MSI), it stimulated much interest in fully automated pharmacophore discovery. Martin et al. [16] developed DISCO, borrowing code from ALADDIN to detect features and employing a clique detection algorithm mathematically similar to the MNMM method. DISCO also relies on separate, exhaustive conformational analysis, and, in general, produces many pharmacophores consistent with the SAR. 

One-dimensionality of charge and exciton transport is a unique feature of HATn disco-tic liquid crystals. The exciton transfer anisotropy is > 10" [40]. Given the large bandwidth along the columns, it is difficult to envisage an intercolumnar transfer unless the... 

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