HYBOT-PLUS Manual
Overview of HYBOT
HYBOT (HYdrogen BOnd Thermodynamics) is
designed to aid chemists, biochemists, pharmacologists, physiologists
and other specialists interested in hydrogen bonding phenomena.
HYBOT consists of three major
components: (i) a database of over 13,500 thermodynamic measurements of
hydrogen bonding systems, (ii) a H-bond factor database (about 60,000
entries), and (iii) a computer program that estimates H-bond factor
values for compounds on the basis of their structures.
The HYBOT databases comprise several
subdatabases called libraries.
You may use an existing library or
create your own using HYBOT’s Structure Editor.
With HYBOT you have access to
thermodynamic data to over 13,500 H-bond complexes.
With HYBOT you will be able to…
- find thermodynamic data on over 13,500 H-bond complexes
- find H-bond factors value for any chemical structure in the
HYBOT databases
- estimate values of the H-bond factors for any chemical
structure
- print all of the information about compounds in any HYBOT
library
- create a new structure or structures with the Structure
Editor
- search for compounds containing desired substructures by
creating structural fragments from the Structure Editor
- add structures to existing libraries
- import structures from other databases into a new or
already existing HYBOT libraries using (*.sdf) file format
- export selected contents from the libraries to another
library or to an external database using the (*.sdf) file format
- make your own library
HYBOT consists of:
- a hydrogen bond thermodynamics database containing
experimental free energies and enthalpies of hydrogen bonding complexes
in various solvents
- a hydrogen bonding factors database containing H-bond
acceptor and donor factors calculated within the framework of a common
hydrogen bonding scale
- a program that calculates factors for compounds on the
basis of experimental data
- a program which estimates factors for any compound on the
basis of its chemical structure
HYBOT in UNIX operates in the same way as HYBOT for Windows
but only on the SYBYL platform. It lets one estimate H-bond factors,
polarizabilities and partial atomic charges in very large compound
databases.