Fragmentation score

The combinatorial docking tools PRO SELECT [121] and CombiDOCK [122] are based on the incremental construction method. In both approaches, a library is formed by a template (or core) molecule with a set of attachment points to which one out of a predefined set of substituents can be connected. The template is then positioned in the active site without considering the substituents. Starting from a few orientations of the template, the substituents are placed into the active site of the protein independently. In case of PRO SELECT, substituents are then selected based on score and additional criteria like 2D similarity and feasibility of synthesis. CombiDOCK calculates a final score for whole library molecules by combining fragment scores. 

Embryo cell number, embryo fragmentation score... 

The majority of the sequential buildup procedures use energy-based methods for fragment scoring, although several of the methods use a rule-based approach. 

Simons KT, Kooperberg C, Huang E, Baker D. Assembly of protein tertiary structures from fragments with similar local sequences using simulated annealing and Bayesian scoring functions. J Mol Biol 1997 268 209-25. 

The HINT method [49-51] refers to the idea of Abraham and Leo [52] that hydro-phobic fragment constants, reduced to atomic values, could be used to evaluate interactions between small and large molecules. The interaction energy term by scores atom-atom interactions ij) within or between the molecules using the following equation ... 

Keywords VS, Virtual Screening, Lead discovery, lead, HTS, Pharmacophore-Based, Structure-Based, Fragment-based, Ligand-based, Docking, Scoring, hybrid workflows, VS strategy, Benchmarking VS... 

The incidence of nuclear anomalies in bone marrow interphase cells significantly increased (p<0.05) in Chinese hamsters gavaged on 2 consecutive days with 2,500 and 5,000 mg/kg/day of Reofos 50 (Ciba-Geigy 1984a), but not in those dosed with 1,250 mg/kg/day. The types of anomalies used in scoring were single "Howell-Jolly" bodies, fragments of nuclei in erythrocytes, micronuclei in erythroblasts, micronuclei in leucopoietic cells, and polyploidal cells. 

---