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| ROTATE |
| Generation of a diverse and biologically
relevant ensemble of conformations. |
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Features |
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| Features |
Description |
| input
file format |
SD/RDFile, SYBYL
MOL/MOL2, CTX file |
| output
file format |
SD/RDFile, SYBYL
MOL/MOL2, PDB, CTX file |
| conformer
enumeration |
performs
fully automated conformational analysis starting
from a single 3D structure
deals with molecules of any size
with ring system of any size
adjustable control of energy
content of output conformations |
| conformational
diversity |
removes
similar structures based on user-defined similarity
threshold
removes conformations with atom
overlaps or close contacts |
| conformational
energy |
generates
low energy conformations
user-definable energy threshold
for conformation selection |
| speed
and reliability |
handles
properly any organic compound
processes about 800 small
to medium-sized molecules with an average number of 7 rotatable bonds
in about 5h on a Pentium 4, 1.6 GHz workstation and generates about
300 diverse conformations per molecule |
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User Interface
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| Command line interface supporting
batch mode |
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System Requirements |
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- SUSE Linux (Release 8/9, Kernel 2.4/2.6 for x86, AMD64)
- Red Hat Linux 8, 9, Enterprise (Kernel 2.4/2.6 for x86)
- Sun SPARC, Solaris 2.8 or higher
- Silicon Graphics, IRIX 6.5
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Additional Info |
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Downloadable PDFs
- (134 KB)
- (181 KB)
- (1.11
MB)
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| A demo version is available on request.
Please register yourself for our .
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