You are here: Home > Graphic Apps > CAD > Open3DALIGN 64-bit

Open3DALIGN 64-bit 2.102

Open3DALIGN 64-bit is a CAD tool for Graphic Apps, by Paolo Tosco. Open3DALIGN is an open-source software aimed at unsupervised molecular alignment. Open3DALIGN is a command-line tool which is operated by means of a few commands which can be entered interactively from a command prompt, ...

Publisher:
Paolo Tosco
Language:
Version:
2.102
Run on OS:
Probably All
License:
Freeware
Price:
FREE
File type:
.exe
File size:
Unknown
Updated on:
Aug 1, 2015
Reviews:
Check Reviews
Rating:
Softmenu rating: 0/10

Open3DALIGN 64-bit 2.102 Reviews - by Softmenu Editor

It is one of the best CAD software that I have ever used for Graphic Apps.

Advertisement

Software Description - by Publisher

This software description is given by Paolo Tosco - the software publisher/developer, and almost no changes made by softmenu.

Full Description see below:

Open3DALIGN is an open-source software aimed at unsupervised molecular alignment. Open3DALIGN is a command-line tool which is operated by means of a few commands which can be entered interactively from a command prompt, read from a batch script or piped through standard input. If PyMOL is installed on the system while Open3DALIGN is being operated interactively, the setup of alignments can be followed in real time on PyMOL's viewport. A typical workflow could be the following:1. A dataset is imported as SDF file 2. Optionally, for each compound of the dataset a quenched molecular dynamics (QMD) conformational search is carried out to find the most stable conformers in a user-defined energy range from the global minimum 3. One or more template compounds are chosen, then the whole dataset is best-aligned to the template(s). The alignment is a performed rigidly, using for each compound of the dataset either the single conformation originally imported or the conformational databases previously obtained by QMD. Additionally, SDF conformational databases can be easily imported from external conformational engines such as MOE and OMEGA. In the latter case, the conformers which best fit the template(s) are chosen out of the conformational pool. Interestingly, conformational flexibility may also be taken into account for templates. 4. Finally, an SDF database constituted by the dataset compounds aligned to each of the templates is obtainedThe QMD search is accomplished running a number of short molecular dynamics runs (using the MMFF94 force-field) followed by minimization (using the MMFF94s force-field); these computations are carried out by calling four programs belonging to the TINKER molecular mechanics suite (namely, analyze, dynamic, minimize and optimize) included in Open3DALIGN. MMFF94 atom types are automatically assigned to all compounds of the dataset with the help of SDF2XYZ2SDF, another tool of ours based on OpenBabel. Alignments are computed in an atom-based fashion (by means of a novel algorithm inspired to the LAMDA algorithm by Richmond and co-workers), in a pharmacophore-based fashion using Pharao as the alignment engine, or finally in a mixed mode consisting in the combination of the latter two methods. High computational performance is attained splitting the computational tasks over several threads, according to the number of CPUs available in the host running Open3DALIGN. All computations can be restarted from the point from which they were eventually stopped, allowing most intensive alignment tasks to be completed also in the presence of time-limited computational resources.

Supported Operating System:

Probably All

Running requirements

Need not extra requirement except the OS environments mentioned above.

Limitations

Please check the license above, if this is a freeware, it will be no limitation, else it may have the days or times limitation, please read the specifications attached with the download file carefully.

Tested virus free - Open3DALIGN 64-bit has been tested to be a safe software on Aug 1, 2015.

Softwares Searches Related to Open3DALIGN 64-bit

Bookmark or share this page to your friends

copy softmenu.org bookmark
copy softmenu.org bookmark
copy softmenu.org bookmark

Open3DALIGN 64-bit Related Softwares

Gateway Drivers Update Utility For Windows 7 64bit 3.2

Gateway Drivers Update Utility For Windows 7 64 bit updates your Windows 7 x64 (64 bit) drivers for Gateway Laptops automatically. It will scan your Windows 7 first then download and ...

FUJITSU Drivers Update Utility For Windows 7 64bit 3.2

FUJITSU Drivers Update Utility For Windows 7 64 bit updates your Windows 7 x64 (64 bit) drivers for FUJITSU Laptops automatically. It will scan your Windows 7 first then download and ...

SAMSUNG Drivers Update Utility For Windows 7 64bit 3.2

SAMSUNG Drivers Update Utility For Windows 7 64 bit updates your Windows 7 x64 (64 bit) drivers for SAMSUNG Laptops automatically. It will scan your Windows 7 first then download and ...

Toshiba Drivers Update Utility For Windows 7 64bit 3.1

Toshiba Drivers Update Utility For Windows 7 64 bit updates your Windows 7 x64 (64 bit) drivers for Toshiba Laptops automatically. It will scan your Windows 7 first then download and ...

Office Tab x64 8.00

Unlike web browsers -- Internet Explorer 8, Firefox or Chrome, Microsoft Office 2010 64-bit does not use a single window to hold multiple files for viewing and editing. The product ...

Office Tab Enterprise 64bit 8.00

Easy to open, read, edit and manage multiple documents in a tabbed window -- Office Tab x64 makes each document appearing as a new tab in a tabbed window, just as the web browsers IE8, ...

Latest Software Topic