Glossary

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・CGBVS (Chemical Genomics-based Virtual Screening)
Exhaustive machine-learning is implemented based on compound and protein interaction data. This pattern recognition technology allows activity prediction of previously unknown compound structures. Since the technology does not require protein 3d structures, it has broad applicability to GPCRs and ion channel proteins and has speed comparable to that of LBVS.
・LBVS (Ligand-based Virtual Screening)
A method of searching for compounds similar to known ligands and can be implemented as long as ligand information is present. Typical LBVS examples include, similarity search using molecular descriptors, framework detection, partial structure search and pharmacophore search.
・SBVS (Structure-based Virtual Screening)
A screening strategy that depends on interaction and shape complementarity based on protein structural information. Has the advantage of easily identifying new chemotypes independent of known compounds and evaluating the amount of energy attributed to binding.

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・In silico Drug Discovery
Refers to a drug discovery strategy that uses computer science to analyze large diverse data accurately in order to advance drug development rationally.

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・Chemical Descriptor
Refers to the quantitative representation of structural, chemical and other poperties based on the chemical structure of a compound. It contains 2D descriptors calculated from information regarding atoms and bonds (2-dimensional structure information) and also requires the input of 3-dimensional coordinate descriptor to create the 3D descriptors.
・Structure-Activity Relationship (SAR) Analysis
Basically used in predicting the efficacy of structurally similar compounds, it is a method of analyzing the correlation between the activity (toxicological or pharmacological) and structure of chemical substances. When dealing with quantitative data in particular, performing analysis of the quantitative relationship is generally referred to as quantitative structure-activity relationship (QSAR ).

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・Virtual Screening
Basically done during the early stages of drug development, it refers to the use of computer science to screen candidate compounds from a compound library.
・Fingerprint
A widely used type of descriptor generally expressed in bits. It uses "1" to indicate the presence of of a defined structure feature in a molecule and uses "0" to indicate its absence. It has the advantage of implementing very fast processing times.

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