2 research outputs found
Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide
Crystal structure databases offer
ample opportunities to derive
small molecule conformation preferences, but the derived knowledge
is not systematically applied in drug discovery research. We address
this gap by a comprehensive and extendable expert system enabling
quick assessment of the probability of a given conformation to occur.
It is based on a hierarchical system of torsion patterns that cover
a large part of druglike chemical space. Each torsion pattern has
associated frequency histograms generated from CSD and PDB data and,
derived from the histograms, traffic-light rules for frequently observed,
rare, and highly unlikely torsion ranges. Structures imported into
the corresponding software are annotated according to these rules.
We present the concept behind the tree of torsion patterns, the design
of an intuitive user interface for the management and usage of the
torsion library, and we illustrate how the system helps analyze and
understand conformation properties of substructures widely used in
medicinal chemistry
Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide
Crystal structure databases offer
ample opportunities to derive
small molecule conformation preferences, but the derived knowledge
is not systematically applied in drug discovery research. We address
this gap by a comprehensive and extendable expert system enabling
quick assessment of the probability of a given conformation to occur.
It is based on a hierarchical system of torsion patterns that cover
a large part of druglike chemical space. Each torsion pattern has
associated frequency histograms generated from CSD and PDB data and,
derived from the histograms, traffic-light rules for frequently observed,
rare, and highly unlikely torsion ranges. Structures imported into
the corresponding software are annotated according to these rules.
We present the concept behind the tree of torsion patterns, the design
of an intuitive user interface for the management and usage of the
torsion library, and we illustrate how the system helps analyze and
understand conformation properties of substructures widely used in
medicinal chemistry