INTERPROBE CHEMICAL SERVICES
INTERPROBE CHEMICAL SERVICES provides quality computer software for the handling of chemical structure information. Programs were initially written for Silicon Graphics Irix (SGI)computers, but later versions cater for Microsoft Windows and Linux operating system users. In the porting of programs from SGI to Windows systemsthe opportunity has been taken of combining the functionality of two or more programs together.
Several programs are available at present; use the links to find their capabilities:
INTERCHEM This
is a general-purpose molecular modelling program which uses the
graphics facilities of Silicon Graphics workstations for display of
structures, and for molecular-mechanics and quantum-chemistry
calculations. It is suited to calculations on both low- and
high-molecular weight systems, and has many features incorporated for
treating protein and enzyme structures. It is the cornerstone software
to which many of the other programs are linked.
PRESTO is a program for
handling sets of peptide and protein sequences. It incorporates a novel
extension of pairwise alignment of sequences using the Needleman and
Wunsch algorithm to align sets of many sequences, plus many other novel
features.
CHEMSPREAD is a spreadsheet
type program which allows the statistical correlation of properties of
chemical compounds. The data can be, for example simple chemical or
biological data, or can be derived from quantum chemistry calculations.
THREEDOM This is
a program for searching a database of 3-dimensional chemical structure
information to find structures which have highest similarity to a
target structure. Its prime applications are in the pharmaceutical and
agrochemical fields in the search for "lead" compounds.
CONVERT There are
probably about a dozen formats in use at the present time for storing
chemical data and molecular modellers need to be able to transfer
structural data from one format to another. This program allows them to
do this.
AUTOBUILD This
program offers a computational approach to combinatorial
chemistry. Sets of structures may be built rapidly and their
geometric and electronic properties calculated. The program CHEMSPREAD
can then be used to select the most likely candidates to match
structures of known biological activity.
PROTEINS allows access
to files in a local copy of the Protein Databank. It will produce files
of the structures in standard INTERCHEM format for more rapid loading
by INTERCHEM.
FINDSEQUENCE will
search a local copy of the PIR protein sequence database to produce
sets of sequences derived from named species, or having specified
subsequences. Output is in the form of multisequence files suitable for
loading by PRESTO.
ICMECH is a new
molecular mechanics package, which is incorporated in INTERCHEM,
AUTOBUILD, and STRAUSS. It is based in part on the programs PIFF and
MINIMAX, both of which were written by Armin Widmer of Novartis AG,
Basel. It is also available in a stand-alone version.
STRAUSS is a new
program which will convert information in the SMILES notation into
3D-structures in INTERCHEM format. It handles stereochemical and
conformational information in a unique way, and will process single
structures or files containing many SMILES strings. It will also
separately provide ClogP and CMR data for structures.
QUICKSCAN This
program allows the searching of databases of medium-size organic
structures to find those structures that are matches for a target
structure.
CONFORMERGEN This
program will generate sets of conformers given one or more structures
in INTERCHEM format
INTERCHEM-PC This
is a new program, based on INTERCHEM, but completely rewritten for
personal computers that use Microsoft Windows operating systems,
PRESTO-PC This
is a new program, based on PRESTO, but completely rewritten for
personal computers that use Microsoft Windows operating systems.
QUICKSCAN-PC
This program allows the searching of databases of medium -size organic
structures to find those structures that are matches for a target
structure.
PROTEINS-PC A
utility program that allows the downloaded data from entries in the
Protein DataBank to be converted into INTERCHEM-D format files.
CONVERT-PC This
program allows 3D-structural data to be converted from one format to
another.
Programs for Linux Systems
BATCH2TO3 A
program that will take two-dimensional structures (typically from
structure drawing programs and usually in MDL format) and generate
three-dimensional structures. This program is used to generate the
structure databases (see below). It is also available in a form
suitable for use by clusters of computers.
AUTOBUILD-LX This
program offers a computational approach to combinatorial
chemistry. Sets of structures may be built rapidly and their
geometric and electronic properties calculated.
STRAUSS-LX is
a program which will convert information in the SMILES notation into
3D-structures in INTERCHEM format. It handles stereochemical and
conformational information in a unique way, and will process single
structures or files containing many SMILES strings. It will also
separately provide ClogP and CMR data for structures.
CONVERT-LX
There are probably about a dozen formats in use at the present
time for storing chemical data and molecular modellers need to be able
to transfer structural data from one format to another. This program
allows them to do this.
Data Bases
FRAGMENT DATA
BASE This
is a database of molecular fragments that is an integral part of the Building facility
of INTERCHEM and INTERCHEM-PC
SMALL MOLECULE DATA
BASES As part of
the full package of software, INTERPROBE distributes eighteen databases
of medium-size organic structures. These can be searched using THREEDOM
to find structures matching a target lead structure.
SEQUENCE
DATA BASES PRESTO amd
PRESTO-PC have built-in facilities for searching for, and
comparing protein sequences. These databases are edited and reformatted
files derived from the Protein Information Resource (PIR), and
SwissProt databases, and the sequence entries in the Protein DataBank
(PDB).
To obtain the programs and databses, print out the License Application, complete it, and send it either:
(1) by FAX to: +44-(0)141-776-7712
(2) or as an email attachment to: cbas25@strath.ac.uk
(3) or by (air)mail to Interprobe at the address shown below,
(4) You can also send the information requested in the form of a letter or Company Order
When your application has been accepted you will be sent a (time limited) username plus password and detailed instructions for downloading the necessary files..
Users who are entitled to receive the software without payment may choose to receive it additionally on CD/DVD media on payment of £15.00 (UK currency only).
Industrial and Government organisations will receive the software on CD/DVD media without further payment.
See also Acquiring the Software
In addition to supplying these off-the-shelf programs INTERPROBE CHEMICAL SERVICES is able to undertake the writing of bespoke software for specific purposes, and is also able to offer consulting services in the field of Molecular Modelling and Theoretical Chemistry.
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