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What's New in BioMolTech Lead Finder v.1.1.12
BioMolTech Lead Finder v.1.1.12 provides an improved docking engine aimed at increasing the accuracy of ligand docking, binding energy calculation and virtual screening accuracy and fixes a number of bugs. The software update to v.1.1.12 is provided as part of the maintenance service to all customers in possession of an unexpired maintenance contract.
| Improved |
Conformational sampling and conformer energy calculation for sulfonamide groups has been improved to increase docking accuracy of ligands with sulphonamide groups. The sulphonamide group rotation is now always on. |
| Improved |
Conformation sampling of sp3-hybridized N and P atoms has been improved to increase docking accuracy |
| New |
Parallel processing on Linux clusters is supported via the MPI protocol |
| New |
Multiple instances of Lead Finder can be launched automatically for parallel processing on multi-processor and multi-core CPUs |
| Improved |
When started with no command line parameters, Lead Finder no longer reports "fatal error: cannot open file". Lead Finder now reads input from protein.pdb, ligand.mol and reference.pdb only when a new parameter, "default-filenames", is provided. |
| Improved |
New fields have been added to the tabular output: ligand ID, predicted dG and VS score values, individual energy components, MOL header and MOL comment |
| New |
Tabular output can be written into either a comma-separated (.csv) or tab-separated (.txt) values file |
| New |
When docking a single ligand, tabular output can be produced for different ligand poses with --output-tabular parameter |
| New |
Quiet mode has been introduced (available via the --quiet parameter), suppressing all output except fatal errors and the program initialization message |
| Fixed |
Certain directory names cause Lead Finder installation to fail |
| Fixed |
Un-install procedure does not completely remove the Windows evaluation version |
| Fixed |
Ligand total processing time can be significantly longer than the reported docking time |
| Fixed |
User may forget to remove reference ligand from protein structure |
| Fixed |
Terminal output incorrectly reports "Convergence reached" |
| Fixed |
Wrong explanation of the reason when convergence is not reached |
| Fixed |
Specification of a reference ligand in the command line does not override grid-center and grid-size parameters from par-file |
| Fixed |
sdf or molfile headers are not saved in binary format |
| Fixed |
No need to rewrite a grid file when the same file name is used for loading and saving grid map |
| Fixed |
Energy grid map files built under Windows cannot be used under Linux |
| Fixed |
Program exits with "fatal error: cannot open file" when an unknown parameter is specified in the command line |
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