Property filters

New Column... [ Apply ] f Display... f Delete Property Filter by [< Current properties >... 

Integrated decision Numerical property filters Numerical property filters and Powerful SpotFire-like filter for both numerical and... 

FRIGATE docking into Ag85C Over two million compounds docked from ZINC with some molecule property filters found one compound with MDR-Mtb MIC 20 pg/mL activity Scheich et al. (91)... 

Once a reasonable binding hypothesis has been generated, the next step is the actual virtual screening. Whether one uses databases of commercially available compounds or virtual libraries of hypothetical chemical structures, it makes sense to dock not just any compound, but only those that pass a number of simple property filters. Such filters remove... 

Distributions of molecular weight (Da) and lipophilicity (clog F) for 860 fragments from DrugBank (obtained by application of RECAP rules) and 62 174 fragments from the ZINC fragment-like collection (property-filtered). 

Functional group filters are mainly utilized to remove unstable, reactive, toxic, or otherwise unsuitable compounds from compound libraries. The rapid elimination of swill (REOS) method introduced by Vertex was the first realization of this concept. REOS effectively combines physicochemical filters with a set of functional group filters. Databases are first subjected to property filtering similar to ROF that is followed by checking a set of rules based on the presence of functional groups expected to be problematic. Some examples of these rule-based functional group filters are illustrated in Fig. 2. It is important to note that REOS allows the user to customize each functional group filter as well as the set of rules applied. 

The filters described above or others described in the literature ° should not be used indiscriminately. It is critical to consider the context in which they are applied. For example, different property filters should be considered when looking for an oral central nervous system (CNS) agent for chroiuc use and for a chemotherapeutic agent administered intravenously for a short period of time. 

Abraham-Klamt descriptors Linear Solvation Energy Relationships Abraham s general equation —> Linear Solvation Energy Relationships absolute hardness quantum-chemical descriptors ( hardness indices) absorption parameter property filters ( drug-like indices)... 

Property filters are a particular implementation of partitioning methods they are used to select drug-like or lead-like compounds from large chemical libraries. Like the cell-based methods, these filters are based on a partition of the chemical space but each selected molecular descriptor is divided into only two or three subranges of values. While property filters mainly aim at optimizing drug-likeness, cell-based methods at optimizing diversity of chemical libraries. 

Other examples of combined descriptors are ratios of some —> count descriptors used by [Zheng, Luo et al., 2005] to define —> property filters and the following ... 

GVW drug-like indices property filters (0 drug-like indices)... 

---