What are the 3D QSAR tools that could accept around 3000 molecules as input?

More E. Emad's questions See All

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

How to define non-linear parameters for time history direct integration case in SAP2000 using MATLAB API functions?

I use MATLAB to define SAP Model using API function but when trying to define time history direct integration case, the non-linear parameters change from the default which affect the results and...

04 June 2024 2,369 1 View

Which are the best ways to analyze the data of PM2.5 & PM10 in the atmosphere collected by gravimetric analysis?

14 April 2024 3,953 3 View

How can I publish my thesis research?

I want to publish my thesis research, so could you please explain the process in detail. Many thanks for your support in advance. Best regards, Mohammed Alhamati

10 April 2024 6,098 2 View

Can someone indicates me a database about meteorological variables per country?

I'm looking for variables like solar irradiation, wind speed, humidity, temperature and precipitation

06 April 2024 1,926 2 View

How to validate numerical results of back to back placed cold formed channel sections?

Currently I am working on the numerical analysis of back to back placed cold formed channel sections with different cfrp wrapping configuration. How can I validate the shear analysis of my...

28 March 2024 3,709 1 View

Mitosox in mitochondrial extract?

Hi everyone, I was wondering if someone has a protocol for using MitoSOX in mitochondrial-enriched extracts. MitoSOX can migrate to the nucleus and generate an inaccurate response about...

24 March 2024 466 0 View

What is the correlation between schizophrenia and criminal behavior among adults?

Despite of certain psychiatric conditions that could increase a person's risk of committing a crime, research suggests that patients with mental illness/disorder may be more prone to violence if...

11 March 2024 996 2 View

How can I solve ABAQUS warnings like negative eigen values, displacement too big for contact and numerical singularity?

Currently I am working on numerical validation of the paper 'Laboratory and numerical analysis of steel cold formed sigma beams retrofitted by bonded CFRP tapes - extended research' (Laboratory...

25 February 2024 6,380 1 View

How can I add a CFRP layer on top and bottom of flange in abaqus?

I am doing an analysis of bending of cfrp wrapped I section in abaqus and I need to provide cfrp on top and bottom of flanges, using which tool can I provide the cfrp, I am facing issues due to...

22 February 2024 7,639 2 View

Can you suggest reliable sources defining "3D mesh" and "3D city models"?

Dear fellow researchers, I am currently working on a paper where I need to provide a reliable reference that defines and distinguishes between 3D mesh models and 3D city models. Although I am...

06 August 2024 9,986 2 View

What are the shear and normal stiffness values of an LLDPE liner in 3D numerical modeling of a stockpile?

I am seeking experimental or applicable data for the liner (LLDPE) interface in FLAC3D numerical modeling of a large stockpile. Could you please recommend suitable references? The preferred data...

05 August 2024 3,665 0 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 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

Cell optimization in 1D Nanotubes?

Dear All, I use Quantum Espresso. I want to optimize the structure of the carbon nanotube using the vc-relax. I got confused about how to fix cell_dofree here. For 3D, cell_dofree = 'all' or...

22 July 2024 5,708 0 View

How to classify 3D Bioprinting as a part of Additive Manufacturing?

Hello, I have a problem in classification of "Additive Manufacturing" techniques. There are several classification for Additive Manufacturing e.g. Powder, Extrusion, Resin etc. Actually, I am OK...

15 July 2024 139 3 View

Which software use to i make this graph quickly and also make more dimensions of this graph( i mean adding vertices or lines in this graph)?

Anyone kindly tell the name of software that make this graph quickly and also tell how we add vertices or lines in this graph with equal distance to get next dimensions of this graph ( i mean how...

11 July 2024 4,499 2 View

Quelles applications innovantes peuvent bénéficier des propriétés des géopolymère?

Les géopolymères offrent plusieurs propriétés intéressantes qui peuvent être exploitées dans diverses applications innovantes : 1. Construction durable : - Bétons à faible empreinte carbone -...

10 July 2024 7,457 1 View

What should I upgrade in my computer to speed up simulation in CST?

I want to reduce simulation time in CST for frequency domain solver by upgrading my computer. I already have discrete GPU but it doesn't seem to make any difference at all compared to integreted...

10 July 2024 2,789 4 View

Can I transfer the 3D file from Matlab to Ansys or Abaqus?

I have a 3D output in the figure section of Matlab, does anyone know a way to transfer it to Abaqus or Ansys? Or in what format should I save it so that these analysis software can analyze it?

09 July 2024 9,226 3 View

Andrea Mauri

You can check Alvascience solutions at: https://bit.ly/37pyzJq

Bakhtyar Sepehri

Please use Open3Dalign software for the alignment of molecules and Open3DQSAR for creating 3D-QSAR models based on using CoMFA. Both programs are free.

https://open3dalign.sourceforge.net/

https://open3dqsar.sourceforge.net/

Look at the tutorial section for installation information. you need Pymol software to visualize counter maps. Download Pymol here:

https://pymol.org/2/

and here

https://softfamous.com/pymol/

good luck