How Can I use sybyl to propose new molecule from the 3D QSAR model?

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Interlayer exchange coupling?

i wonder if there is a "best" way to interprete the figure of interlayer exchange coupling (IEC). i present the IEC as function as spacer tickness for metal/MgO interface, the strength of the...

29 September 2016 7,504 4 View

What software programs can directly simulate Additive Manufacturing Directed Energy Deposition (DED)?

I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....

24 February 2021 4,428 3 View

I am looking for a simple software program to model 3D chemical bonds. The purpose is to generate high-quality graphical abstracts. Any suggestion?

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23 February 2021 8,012 3 View

Which programs are to be used to register 2D image onto a 3D image data set?

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21 February 2021 8,220 3 View

What is the better software for approximation of 3D surface with equations?

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How can I obtain Reaction Forces in ABAQUS?

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How to convert 2D stack images to 3D to obtain surface area of nucleus?

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How to get the vector of a specific vibration mode in phonon dispersion?

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Has anyone used deep learning for 2D/3D REGISTRATION ?

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PV system design. 3d modelling and Analysis?

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3D visualization of MRI images on a web browser?

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Sk Abdul Amin

I think these articles may be helpful.

https://www.ncbi.nlm.nih.gov/pubmed/28132591

https://www.sciencedirect.com/science/article/pii/S0022286017316253

Thanks.

Serdar Durdagi

you may use initially LeapFrog algorithm to generate new derivatives and predict their activities using your 3D-QSAR model and filter the ones that have high predicted activity

Dear Dr. Durdagi,

I find interest to learn LeapFrog algorithm. Could you please provide the tutorials for LeapFrog algorithm? Thanks.

Akabli Taoufik

thanks Pr Serdar Durdagi