How to calculate theoretical Ki from the docking results?

14 July 2024 1 3K Report

I have used Schrödinger (Glide) for docking

In schrodinger no idea but in Autodock 4 provide Ki or Ic50 and also autodock vina AMDock its good tool provide all and easy to did work.

Badges
Science topic

Similar topics
Filing

More Vipul Agarwal's questions See All

Seeking Advice on Viability and Execution of Undergraduate Thesis Topic?

Hello everyone, I am currently developing a thesis proposal and would appreciate your input on its viability and how to effectively carry it out. My proposed topic is: "Does the perceived threat...

10 August 2024 8,991 0 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 6,069 3 View

To perform transfection with DharmaFECT Duo in AGS cells. Could you tell me what the ideal concentration is to avoid significant cytotoxicity?

I would like to perform transfection with the reagent DharmaFECT Duo (Horizon) on the AGS cell line. Could you please inform me of the optimal concentration to use without causing cytotoxicity in...

03 August 2024 3,850 1 View

What is Random Audit?

HI there, I've came across several articles discuss about random audit an Non random to tax evasion or compliance. Most of the articles is relating about effect of audit (random or non random)...

31 July 2024 5,307 7 View

Is the mentioned CV graph a valid one as this graph have only one peak prominent (reduction)?

I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...

31 July 2024 9,697 0 View

How we can use lattice-based cryptography for construction of S boxes?

Please suggest basic literature on lattice-based cryptography. A kind response from the cryptographic community will be highly appreciated.

24 July 2024 6,290 4 View

I am working on III-V based tandem solar cells.Can anyone explain that solar cells work under forward or reverse biased conditions?

I want to know that n-doped side of solar cell is connected with positive or negative electrode.

20 July 2024 1,346 2 View

Can it is possible to find the cleaved sequence when a protein cleaved by a heamaglutanin protease (HA/P) by any bioinformatics tools?

Bioinformatics tools like peptide cutter

15 July 2024 6,453 1 View

Hello, does anyone know how I can get coordinates of two specific points on a moving body in Abaqus when applying a vdload subroutine?

Hello I am trying to simulate repulsive force of two permanent magnets in Abaqus. I have implemented Force equations into a vdload subroutine. sensitive parameters are the center to center...

15 July 2024 3,489 0 View

FACS markers to characterize rat bone marrow-derived macrophages?

Dear all, I am looking for FACS markers to characterize my rat bone marrow-derived macrophages (M0). They were differentiated from monocytes with M-CSF. I am considering to use CD11b/c and...

15 July 2024 4,615 1 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,703 7 View

AutoGrid and Autodock 4.2.6 window opens for 1 second then closes and there is no output files?

Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...

28 July 2024 2,136 4 View

Is it possible to dock more than one drug in the same active site or pocket of a protein to study synergistic/antagonistic/additive properties?

I wanted to know whether we can observe the synergistic/antagonistic/additive properties of combinations or mixtures of compounds through docking analysis. But during docking preparation any...

28 July 2024 7,413 6 View

Can we find a statistical matrix mechanics equivalent to the Schrödinger equation?

We assume that we can find a statistical matrix mechanics equivalent to Schrödinger's PDE in two consecutive steps: i-Transform the Schrödinger PDE describing the wave function Ψ into its square...

27 July 2024 3,959 4 View

Is it true that there is a physico-statistical meaning to the constant π other than circular geometry but the iron guardians of the SE deny it?

We assume that there is a physico-statistical meaning to the constant π other than circular geometry, but the iron guardians of the Schrödinger equation deny this. The iron guardians of the...

22 July 2024 4,285 9 View

What is the main factor involve in higher binding score performing molecular docking?

A molecule shows the -11.6 kcal/mol and second one -8.0 kcal/mol so why molecule (A) revealed higher binding score. Please explain major factor involve in it.

21 July 2024 953 5 View

In silico can we join two ligands for docking....?

I have performed docking of proteins with two ligands, both ligands show affinity. I want to check the effect if we join both ligands and perform docking

20 July 2024 2,652 2 View

How to extract binding energy from pv.maegz file without using Schrodinger?

I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...

18 July 2024 2,881 4 View

Can we analyse RMSD for peptide-HLA docking and binding affinity for peptide-HLA to TCR docking, in a peptide-HLA-TCR docking ?

In the peptide-HLA-TCR docking process, can we express the result of peptide-HLA docking in RMSD and for peptide-HLA to TCR docking, can results be expressed in binding affinity?

11 July 2024 4,831 0 View

Looking for a bioinformatics expert especially one who has expertise in Nanoparticles docking ?

Silver Nanoparticles docking with alpha amylase and alpha glusidase .

11 July 2024 6,882 2 View