Cepos InSilico. News and Events.

News

31 March 2021
Remote Modeling - CADDLE.^®

A new updated version of CADDLE.^® has now been released with additional functionality and the PM6 semiempirical Hamiltonian, which allows access to 70 elements..

18 November 2020
This Affinity Science Corporation to represent Cepos InSilico in Japan:

Cepos InSilico GmbH software products will now be available from Affinity Science Corporation within Japan.Affinity Science Corporation and Cepos InSIlico GmbH have signed a dealership agreement that grants exclusive marketing rights for Cepos Software within Japan toAffinity Science Corporation. We look forward to a fruitful cooperation that will facilitate access to Cepos software for Japanese users.

September 2020
ParaSurf20™ released

ParaSurf20™ has now been released. In addition to algorithm and performance enhancements, it can now use EMPIRE20™ -e.h5 HDF5 output files as input in addition to VWF and SDF files. ParaSurf20™ can now also process heterogeneous lists of input files.

The ParaSurf20™ manual is available online.

September 2020
EMPIRE20™ released

EMPIRE20™ has now been released. It includes the following new features:

Self-consistent reaction field implicit solvent simulations for ground states. These calculations allow fast convergence for proteins, which now no longer need explicit water molecules.
Transition-state optimizations using the NS01A algorithm.
Localized molecular orbitals.
Atomic multipole analysis.
Excited states for open-shell molecules with an improved UNO-CI formalism.
The initial guess can now be read from and EMPIRE _e.h5 HDF5 output file.

The EMPIRE20™ manual is available online.

May 2020
ParaSurf19™ update released

ParaSurf19_A2™, an update of ParaSurf™, has been released that allows it to use EMPIRE™ parameter file

November 2019
ParaSurf19™ released

The new version of ParaSurf™, ParaSurf19™ features performance enhancements and additional output to allow CImatch™ to be used with ParaSurf fragments.

September 2019
EMPIRE19™ released

The newest version of EMPIRE™, EMPIRE19™, was released on September 1st and has already been installed for selected customers.
EMPIRE19™ includes both extensions of the functionality and performance enhancements compared to its predecessor:

Improved performance: Among other performance enhancements, the calculation of gradients has been speeded up significantly. This improvement speeds up geometry optimizations and numerical calculations of the normal vibrations, especially for periodic systems, where the improvement is largest.
Normal vibrations: EMPIRE19™ can now calculate normal vibrations (frequencies and eigenvectors) using a finite-difference numerical approach.
New Hamiltonians: The following new Hamiltonians have been implemented

PM6 – Stewart’s most popular Hamiltonian
RM1 – an improved parameterization of AM1
hpCADD – a dedicated Hamiltonian for calculating properties such as the molecular electrostatic potential. hpCADD is only suitable for single-point calculations
MNDO-F – MNDO extended with the new self-consistent, multi-center, anisotropic “Feynman” dispersion correction

Excited states: EMPIRE19™ includes configuration-interaction (CI) calculations for excited states and band gaps of non-periodic systems. Both standard CI and UNO-CI are available. CI calculations for periodic systems are being implemented.

September 2019
New program CImatch™

CImatch™ is a parallel, genetic algorithm-based program to overlay molecules based purely on their standard isodensity surfaces (calculated by ParaSurf™). It can perform the overlay using the surface shape alone or combinations of the shape, molecular electrostatic potential and local ionization energy, electron affinity and polarizability. CImatch™ overlays are independent of the 2D scaffold of the molecules and use only surface information. CImatch™ requires both EMPIRE™ and ParaSurf™.

September 2019
Cepos Suite

Cepos Insilico’s major programs (EMPIRE™, ParaSurf™, EH5cube™ and CImatch™) are now available as a complete suite at a competitive price. The Cepos Suite allows, for instance, ParaSurf™ and CImatch™ to be used in combination with EMPIRE™, or cube files to be generated from EMPIRE™ HDF5 output files for visualization or analysis.

31 January 2018
Cepos InSilico group restructured

The Cepos Group has reacted to Brexit by concentrating its activities in Obermichelbach, Germany. All activities previously carried out by Cepos InSilico GmbH in the UK have now been moved to Cepos InSilico GmbH.
For further information, visit the About Cepos page

01 September 2013
ParaSurf´12™ released

The newest version of ParaSurf™ was released on Septenber 1st and will be delivered to existing customers before the end of the month. The ParaSurf’12™ Users’ Manual is available online.
For further information, visit the ParaSurf™ page

21st August 2012, 6 pm - 8 pm
ACS Workshop: Next Generation Molecular Modeling & QSAR
ACS meeting, Philadelphia, PA. USA
Room 104A, Pennsylvania Convention Center

Presenters: Prof. Tim Clark & Prof. Jürgen Brickmann

Background and introduction:
Professor Tim Clark will start by providing an introduction to two next-generation molecular modeling tools. "SAR-caddle" is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization, and "caddle" is a web-based molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization. These new tools require only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation).

Hand-on training session:
This will be followed by a hands-on training session with SAR-caddle & caddle, so please bring your own laptop or tablet. No software installation is necessary as the tools are all web-based.

Registration: The workshop is free but seats are limited so please send your registration to Workshop@CACheResearch.com, and include name, affiliation, and location.

01 July 2011
ParaSurf´10™ Free Academic Version

Cepos InSilico is now making a restricted version of ParaSurf’10™ freely available for bona fide academic users. The program provides a large subset of the full ParaSurf’10™ functionality and can be used with the freely available Cepos Mopac6. The ParaSurf’10™ Academic Version Users’ Manual defines the functionality of the free version.
To register and download the program, please click here.

01 July 2011
ParaSurf´11™ released

The newest version of ParaSurf™ was released on July 1st and will be delivered to existing customers before the end of the month. The ParaSurf’11™ Users’ Manual is available online. ParaSurf’11 includes a new, faster and improved surface-autocorrelation facility and the latest generation of binned surface-integral models for logP in addition to many detail improvements over ParaSurf’10™.
For further information, visit the ParaSurf™ page

01 July 2010
ParaSurf´10™ released

ParaSurf'10™ and the new Cepos Pipeline Pilot Components were released on July 1^st 2010. ParaSurf'10™ contains new features and models that are described in the manual, which is available online (ParaSurf´10™ Manual). Cepos provides the Pipeline Pilot Component free of charge as a download, together with the manual.
For further information, visit the ParaSurf™ page

21 - 25 March 2010
ACS National Meeting
San Francisco (Booth 832)

CEPOS InSilico is being represented by Cache Research LLC at the Spring ACS National Meeting in San Francisco (Booth 832)

Prof. Tim Clark will be speaking on Wednesday, March 24th on:

"What does logP really mean" - 11:45, Drug Discovery Session, Moscone Center Room 238 East

"Can Simulations Lead Experiment" - 13:40, Award Symposium, Moscone Center Room 270/272 West

11 - 12 March 2010
Cepos User Group Symposium 2010
Queen’s Hotel, Southsea, Portsmouth, England

The Cepos User Group Symposium took place at the Queen's Hotel, Southsea on March 11th and March 12th 2010.

The two-day´s programme included talks from Prof. Tim Clark, ParaSurf™ users from industry and representatives of Accelrys, Chemical Computing Group, InhibOx and MOLCAD GmbH:

Tim Clark, Cepos Insilico, New developments in surface-based modelling
Thomas Exner ,University of Konstanz, Visualisation and Analysis of ParaSurf^TM output with the MolCad software
Harald Mauser, F. Hoffmann-La Roche, ParaFrag
Bernd Beck, Boehringer-Ingelheim, Surface-integral models for logP
Stefan Güssregen, Sanofi-Aventis, Evaluation of ParaSurf^TM descriptors and local properties
Dave Ritchie, LORIA, Nancy, ParaFit^TM
Paul Davie, InhibOx, Property-based lead discovery

01 February 2010
Cepos announces the release of ParaSurf™ 09, revision B1

For further information, visit the ParaSurf™ page.

19 August 2009
Cepos technology at the ACS National Meeting in Washington, DC
Walter E Washington Convention Center, Room 146C, Washington, DC, U.S.A.
9:20 - 10:10

Prof. Tim Clark will describe the techniques behind ParaSurf™ 09 and ParaFit™ 09 at the ACS National Meeting in Washington, DC this week (Wednesday, August 19th, 9:20-10:10, Walter E Washington Convention Center, Room 146C).

The lecture will also include a taste of the innovations to come in next year´s releases of the software.

A PDF version of the slides is available here for download. (5.56 Mb)

1 July 2009
Cepos announces the launch of ParaSurf™ 09.

ParaSurf 09™ has improved flexibility and many new features:
Spherical-harmonic fitting performance enhancements
Calculation option
Electrostatic field property
Improved error handling
Failsafe procedure for molecular centers
CypScore desciptors and scores

For further information on the new features and pricing, visit the ParaSurf™ page.

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	About Cepos Company Details News & Events	News 31 March 2021 Remote Modeling - CADDLE.^® A new updated version of CADDLE.^® has now been released with additional functionality and the PM6 semiempirical Hamiltonian, which allows access to 70 elements.. 18 November 2020 This Affinity Science Corporation to represent Cepos InSilico in Japan: Cepos InSilico GmbH software products will now be available from Affinity Science Corporation within Japan.Affinity Science Corporation and Cepos InSIlico GmbH have signed a dealership agreement that grants exclusive marketing rights for Cepos Software within Japan toAffinity Science Corporation. We look forward to a fruitful cooperation that will facilitate access to Cepos software for Japanese users. September 2020 ParaSurf20™ released ParaSurf20™ has now been released. In addition to algorithm and performance enhancements, it can now use EMPIRE20™ -e.h5 HDF5 output files as input in addition to VWF and SDF files. ParaSurf20™ can now also process heterogeneous lists of input files. The ParaSurf20™ manual is available online. September 2020 EMPIRE20™ released EMPIRE20™ has now been released. It includes the following new features: Self-consistent reaction field implicit solvent simulations for ground states. These calculations allow fast convergence for proteins, which now no longer need explicit water molecules. Transition-state optimizations using the NS01A algorithm. Localized molecular orbitals. Atomic multipole analysis. Excited states for open-shell molecules with an improved UNO-CI formalism. The initial guess can now be read from and EMPIRE _e.h5 HDF5 output file. The EMPIRE20™ manual is available online. May 2020 ParaSurf19™ update released ParaSurf19_A2™, an update of ParaSurf™, has been released that allows it to use EMPIRE™ parameter file November 2019 ParaSurf19™ released The new version of ParaSurf™, ParaSurf19™ features performance enhancements and additional output to allow CImatch™ to be used with ParaSurf fragments. September 2019 EMPIRE19™ released The newest version of EMPIRE™, EMPIRE19™, was released on September 1st and has already been installed for selected customers. EMPIRE19™ includes both extensions of the functionality and performance enhancements compared to its predecessor: Improved performance: Among other performance enhancements, the calculation of gradients has been speeded up significantly. This improvement speeds up geometry optimizations and numerical calculations of the normal vibrations, especially for periodic systems, where the improvement is largest. *Normal vibrations:* EMPIRE19™ can now calculate normal vibrations (frequencies and eigenvectors) using a finite-difference numerical approach. *New Hamiltonians:* The following new Hamiltonians have been implemented PM6 – Stewart’s most popular Hamiltonian RM1 – an improved parameterization of AM1 hpCADD – a dedicated Hamiltonian for calculating properties such as the molecular electrostatic potential. hpCADD is only suitable for single-point calculations MNDO-F – MNDO extended with the new self-consistent, multi-center, anisotropic “Feynman” dispersion correction *Excited states:* EMPIRE19™ includes configuration-interaction (CI) calculations for excited states and band gaps of non-periodic systems. Both standard CI and UNO-CI are available. CI calculations for periodic systems are being implemented. September 2019 New program CImatch™ CImatch™ is a parallel, genetic algorithm-based program to overlay molecules based purely on their standard isodensity surfaces (calculated by ParaSurf™). It can perform the overlay using the surface shape alone or combinations of the shape, molecular electrostatic potential and local ionization energy, electron affinity and polarizability. CImatch™ overlays are independent of the 2D scaffold of the molecules and use only surface information. CImatch™ requires both EMPIRE™ and ParaSurf™. September 2019 Cepos Suite Cepos Insilico’s major programs (EMPIRE™, ParaSurf™, EH5cube™ and CImatch™) are now available as a complete suite at a competitive price. The Cepos Suite allows, for instance, ParaSurf™ and CImatch™ to be used in combination with EMPIRE™, or cube files to be generated from EMPIRE™ HDF5 output files for visualization or analysis. 31 January 2018 Cepos InSilico group restructured The Cepos Group has reacted to Brexit by concentrating its activities in Obermichelbach, Germany. All activities previously carried out by Cepos InSilico GmbH in the UK have now been moved to Cepos InSilico GmbH. For further information, visit the About Cepos page 01 September 2013 ParaSurf´12™ released The newest version of ParaSurf™ was released on Septenber 1st and will be delivered to existing customers before the end of the month. The ParaSurf’12™ Users’ Manual is available online. For further information, visit the ParaSurf™ page 21st August 2012, 6 pm - 8 pm ACS Workshop: Next Generation Molecular Modeling & QSAR ACS meeting, Philadelphia, PA. USA Room 104A, Pennsylvania Convention Center Presenters: Prof. Tim Clark & Prof. Jürgen Brickmann Background and introduction: Professor Tim Clark will start by providing an introduction to two next-generation molecular modeling tools. "SAR-caddle" is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization, and "caddle" is a web-based molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization. These new tools require only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation). Hand-on training session: This will be followed by a hands-on training session with SAR-caddle & caddle, so please bring your own laptop or tablet. No software installation is necessary as the tools are all web-based. Registration: The workshop is free but seats are limited so please send your registration to Workshop@CACheResearch.com, and include name, affiliation, and location. 01 July 2011 ParaSurf´10™ Free Academic Version Cepos InSilico is now making a restricted version of ParaSurf’10™ freely available for bona fide academic users. The program provides a large subset of the full ParaSurf’10™ functionality and can be used with the freely available Cepos Mopac6. The ParaSurf’10™ Academic Version Users’ Manual defines the functionality of the free version. To register and download the program, please click here. 01 July 2011 ParaSurf´11™ released The newest version of ParaSurf™ was released on July 1st and will be delivered to existing customers before the end of the month. The ParaSurf’11™ Users’ Manual is available online. ParaSurf’11 includes a new, faster and improved surface-autocorrelation facility and the latest generation of binned surface-integral models for logP in addition to many detail improvements over ParaSurf’10™. For further information, visit the ParaSurf™ page 01 July 2010 ParaSurf´10™ released ParaSurf'10™ and the new Cepos Pipeline Pilot Components were released on July 1^st 2010. ParaSurf'10™ contains new features and models that are described in the manual, which is available online (ParaSurf´10™ Manual). Cepos provides the Pipeline Pilot Component free of charge as a download, together with the manual. For further information, visit the ParaSurf™ page 21 - 25 March 2010 ACS National Meeting San Francisco (Booth 832) CEPOS InSilico is being represented by Cache Research LLC at the Spring ACS National Meeting in San Francisco (Booth 832) Prof. Tim Clark will be speaking on Wednesday, March 24th on: "What does logP really mean" - 11:45, Drug Discovery Session, Moscone Center Room 238 East "Can Simulations Lead Experiment" - 13:40, Award Symposium, Moscone Center Room 270/272 West 11 - 12 March 2010 Cepos User Group Symposium 2010 Queen’s Hotel, Southsea, Portsmouth, England The Cepos User Group Symposium took place at the Queen's Hotel, Southsea on March 11th and March 12th 2010. The two-day´s programme included talks from Prof. Tim Clark, ParaSurf™ users from industry and representatives of Accelrys, Chemical Computing Group, InhibOx and MOLCAD GmbH: Tim Clark, Cepos Insilico, New developments in surface-based modelling Thomas Exner ,University of Konstanz, Visualisation and Analysis of ParaSurf^TM output with the MolCad software Harald Mauser, F. Hoffmann-La Roche, ParaFrag Bernd Beck, Boehringer-Ingelheim, Surface-integral models for logP Stefan Güssregen, Sanofi-Aventis, Evaluation of ParaSurf^TM descriptors and local properties Dave Ritchie, LORIA, Nancy, ParaFit^TM Paul Davie, InhibOx, Property-based lead discovery 01 February 2010 Cepos announces the release of ParaSurf™ 09, revision B1 For further information, visit the ParaSurf™ page. 19 August 2009 Cepos technology at the ACS National Meeting in Washington, DC Walter E Washington Convention Center, Room 146C, Washington, DC, U.S.A. 9:20 - 10:10 Prof. Tim Clark will describe the techniques behind ParaSurf™ 09 and ParaFit™ 09 at the ACS National Meeting in Washington, DC this week (Wednesday, August 19th, 9:20-10:10, Walter E Washington Convention Center, Room 146C). The lecture will also include a taste of the innovations to come in next year´s releases of the software. A PDF version of the slides is available here for download. (5.56 Mb) 1 July 2009 Cepos announces the launch of ParaSurf™ 09. ParaSurf 09™ has improved flexibility and many new features: Spherical-harmonic fitting performance enhancements Calculation option Electrostatic field property Improved error handling Failsafe procedure for molecular centers CypScore desciptors and scores For further information on the new features and pricing, visit the ParaSurf™ page.
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