QSPR model is not fit for or it does not deliberate best answers. How we can improve it?

More Nadeem Ul Hassan Awan's questions See All

How can I find the cracked version of ENVI-met software?

Envi-met software

07 August 2024 8,188 1 View

How to fix background error in rietveld refinement of one XRD peak using GSAS-II?

I want to refine one XRD peak of my in-situ xrd but the background is never working good which ultimately fails the refinement. How to refine and adjust the background using GSAS-II

05 August 2024 5,289 2 View

What is meant by baseline of FTIR data?

I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...

03 August 2024 6,070 3 View

Entropy measure and QSPR modeling in Graph Theor. How to construct the table for lengthy equation?

The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...

30 July 2024 3,126 0 View

Critique Calculaltion in Topological Indices and QSPR Modeling?

The first step is to analyze a 2D molecular graph and implement partitioning techniques to calculate the topological indices. Secondly impose statically tools to generate QSPR model, may or may...

24 July 2024 9,644 1 View

What strategy should be adopted to calculate topological indices efficiently?

Most of the time it is observed that in many manuscripts there are several typo error of topological calculation errors of calculation and partition of edges what ever the type of partitioning it...

22 July 2024 811 0 View

Why methanol and sulphuric acid used in the analysis of polyhydroxyalkanoates (PHA) by GC-MS?

Why methanol and sulphuric acid, used in the analysis of polyhydroxyalkanoates (PHA) methyl esters by GC-MS? Additionally, why do we typically use non-polar solvents in GC-MS?

22 July 2024 1,210 2 View

How I can add anew research in my account ?

Their is new research published in the biological control journal, and I am one of the authors. I want to add it to my account at researchgare. How can I do this?

21 July 2024 7,545 0 View

How can I define Planetary motion in ABAQUS CAE, how define motion of three rollers around a central axis and passive rotation about their own axis?

16 July 2024 4,145 1 View

Is there any gene present in our body that did not came from our parents?

All I want to know is whether it is feasible or not. How did genes come to be if they do not come from parents?

12 July 2024 7,221 1 View

Critique Calculaltion in Topological Indices and QSPR Modeling?

The first step is to analyze a 2D molecular graph and implement partitioning techniques to calculate the topological indices. Secondly impose statically tools to generate QSPR model, may or may...

24 July 2024 9,644 1 View

What should i use to align molecule for QSAR?

I have molecules with different groups. Some are bis chalcones, some are Dicoumarins, etc. How do I align them in Sybyl software if I can't select any common template?

27 June 2024 7,085 1 View

How to calculate Leave-One-Out cross-validation coefficient q2 for a QSAR model using scikit-learn SVR?

I have a training set consisting of 39 compounds. Here is a short code to calculate LOO q2 to SVR: from sklearn.model_selection import GridSearchCV from sklearn.metrics import make_scorer,...

24 May 2024 8,967 1 View

How to split molecules into test and training set in 3D-QSAR?

Hi peers and experts! I am new to 3D-QSAR and tried to build a model based on 34 molecules, split into 10 test and 24 training sets. In the end, a poor model is evident from r2 and q2 values....

08 April 2024 2,785 6 View

Please how can i download or generate ec50 or activity from ZINC database?

How to get activity for structures to be used for QSAR studies? Like ec50 or pIC50

20 March 2024 4,222 2 View

Is it better to mention reference (name & date) in Conclusions section of research paper ??

Dear Colleagues, I went through many research papers and I am wounder from some author /s. Deliberately, they mention reference (name & date) in Conclusions section. My question, Is it better...

15 March 2024 4,046 0 View

Bayesian sample size calculations for diagnostic test studies without gold standard using R?

It is a known fact that Bayesian approaches provide solutions for sample size determination in diagnostic test studies in clinical medicine and its methodology is deliberated in detail in...

31 January 2024 9,012 0 View

How to validate 3D-QSAR hypothesis without experimental IC50 values?

Hello Researchers I'm beginner in 3D-QSAR please enlighten about how to evaluate the 3D-QSAR model. I've read many articles in which mentioned experimental IC50 values then validated. If have no...

26 December 2023 223 2 View

Autocorrelation descriptors in 3d QSAR?

i would like to ask, wheather autocorrelation desciptors are sub type of 2d or 3d desciptors , they are offered by many platforms to calculate without demon about the differnce between them and...

09 December 2023 8,714 3 View

Asked a question in 3D-QSAR?

Hi good day Can you suggest a solution to build COMFA and COMSIA models with better Q2? Thank you in advance.

28 October 2023 4,208 5 View