Hello everyone,
It is widely used and common to employ the generated pharmacophore model to screen a database of desire to seach for chemical compounds that best match the pharmacophore hypothesis. Although, I am wondering if there is a way to design a de novo compound, or a set of compounds (from scratch) that could map to a particular phamacophore model using any available comptational tools! Is this feasible?
Any suggsestion is greatly apprecaited.
Hi Ammar,
you can use the scaffold hopping, at which you will start by active compound and end up with changing the whole core in different ways.
Please find attached a link for a good publication summarising the different types of scaffold hopping with examples and the available softwares.
Article Classification of Scaffold Hopping Approaches
Best, Yahya
Agree with yaha. First find out active compound at least 10 than either follow yaha approach or also use pharmacophore webserver to design pharmacophore model.
You also possible use schorindger Or open access Linux based software to design pharmacophore by use partial least square method.
This could be useful for you Article PhDD: A new pharmacophore-based de novo design method of dru...
- The pharmacophore model is developed to guide the building of a new molecular structure that complies with the evident physicochemical properties( aromaticity, lipophilicity, polarity, etc.), distances, size, and angles between the obtained blocks. Successful work can be obtained depending on the number and nature of chosen compounds used for building the pharmacophore. clinically used compounds or those already challenged through robust biological assays are always preferred.
Thank you all so much for your comments and suggestions.
Yahya Salem
Gautam Bhardwaj
Thai-Son Tran
Adel Youssef
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