Can we consider a molecule as a "drug lead" if it has a positive charge in its structure?

More Yahyea Baktiar Laskar's questions See All

What HPLC Marker(s) should be used to detect anthocyanins in a sample?

What HPLC Marker(s) or standard is used to detect and quantify anthocyanins such as Delphinidin, Cyanidin in a given sample of plant extract?

23 February 2021 1,832 4 View

Will anybody give his account or narration with respect to problems on application of sensors in industry?

19 November 2019 3,612 3 View

What are the different ways to develop breast cancer in Swiss albino mice?

We are using 7,12-dimethylbenz[a] anthracene (DMBA) and Croton oil combination to induce breast cancer in Swiss albino mice. Is there any other method to do so effectively?

10 January 2019 1,854 3 View

What should be the parameters or tests needed to perform to establish the anticancer effects of a drug against DMBA induced breast cancer in mice?

I'm working on DMBA induced breast cancer in mice. What should be the histological, molecular or some other tests needs to perform to establish the anticancer and apoptotic activity of the natural...

19 September 2018 4,331 2 View

How I can model construction joint of RCC retaining wall with multiple casting stages in ANSYS APDL?

RCC retaining wall of height 5-6 m require multiple casting stages with a construction joint between two stage of casting. The age of concrete between two stage casting is different but they share...

22 June 2016 5,532 1 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Abu Turab Naqvi

Let the poor compound have some more attributes to qualify as a lead. Being charged up is although a motivation.

Chiara Bianca Maria Platania

The molecules can be considered as a lead, since you prove its efficacy in vitro or in vitro. Then lead modification can be carried out to improve PK and possibly PD properties