Hey RDKitters,
I am trying to understand how logD is calculated for fragments from the
following paper:
Landry, Matthew L., and James J. Crawford. 2020. “LogD Contributions of
Substituents Commonly Used in Medicinal Chemistry.” *ACS Medicinal
Chemistry Letters* 11 (1): 72–76.
Link to the full
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> Today's Topics:
>
>1. Re: Synthetic Accessibility (SA) score (Alan Kerstjens Medina)
>
>
> --
huffenhauer, A. (2009). Estimation of synthetic
> accessibility score of drug-like molecules based on molecular complexity
> and fragment contributions. *Journal of Cheminformatics*, *1*(1), 1–11.
> https://doi.org/10.1186/1758-2946-1-8
>
> *From: *Nils Weskamp
> *Sent: *01 April 20
ms in the molecule, so that
> should have an influence on the result. I suspect it will be difficult to
> define a score with the desired properties without making use of the
> fragmentation scheme you are using.
>
> Best regards,
> Nils
>
>
> On Wed, Apr 1, 2020 at 12:36 PM
on, Mar 30, 2020 at 4:30 PM Axel Pahl wrote:
> Hi Ganesh,
>
> are you aware that the SA Score IS implemented in RDKit:
>
> https://github.com/rdkit/rdkit/tree/master/Contrib/SA_Score
>
> Kind regards,
> Axel
>
>
>
> On 30.03.20 16:55, Ganesh Shahane wrote:
>
Dear RDKitters,
I am trying a to find a way to implement the SA score as a sum of fragments
contributions from this paper:
Ertl, Peter, and Ansgar Schuffenhauer. 2009. “Estimation of Synthetic
Accessibility Score of Drug-like Molecules Based on Molecular Complexity
and Fragment Contributions.”
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