Hi guys,
Since I dont have an access to commercial software, I am going to use LigandScout (Evaluation version) for deriving ligand-based pharmacophore Unfortunately for this trial version, conformer generator is not active. Therefore I cannot validate my pharmacophor model. How can I cope with this problem?
Any comment would be appreciated.
Samane
Try a different software. If it is not activated fully, it won't work. The other option would be to take the generated model or juxtapose it in another compatible software and check it out. Unfortunately, the majority of software are not interchangeable for this purpose, so you have to search a compatible one for direct transferring it. You can take also the model coordinates and specifications and redo on a new software. The majority of software are not very standard in terms of convertibility. Try other demo versions and use a standard software like Discovery-Accelrys, Cambridge Soft etc. if you are using PC-based programs. For silicon-based, it would be different. I have an understanding that you are using a PC-based program as it's a trial version/student version.
Thank you for your valuable comments. I have found a free software (FROG) as conformer generator, but I should make a library file (.dbl) from them (idbgene for making library files is not active too). Moreover, there is another function in step of model generation in LigandScout (Clustering) which is based on conformers too.
Your are right, I am using PC-based program. I think Discovery-Accelrys is not free too. I dont have an access to commercial software. I need a free software.
The evaluation version of LigandScout should be fully functional (30 days):
http://www.inteligand.com/ligandscout/
---
Try it out and decide for yourself if the monetary investment (purchase of the license) is worth it.
No, the evaluation version is not fully functional. LigandScout team has mentioned in email (for giving serial number) that some functions like conformer generator are not active. I am thinking of pharmaGist. But for evaluation of my model, I should find a solution.
the conformer generator is provided by third party (OMEGA from Open Eyes). Perhaps you can use freely available conformer generator (eg. Frog2) or you can use another software instead of Ligand Scout. Actually that's my problem as well when using trial version of Ligand Scout, then i decided to use another software.
Thank you dear Tegar for your comments. Yup I am using Frog2; OMEGA is not free. PharmaGist is a good option too; but its software is installed only on Linux.
- Badges
- Science topic
- Similar topics
- Chemistry
- Pharmacology
- Pharmaceuticals
- Drugs