Rishal Aggarwal
Overview
Explore the profile of Rishal Aggarwal including associated specialties, affiliations and a list of published articles.
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Articles
7
Citations
246
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0
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Recent Articles
1.
McNutt A, Li Y, Meli R, Aggarwal R, Koes D
J Cheminform
. 2025 Mar;
17(1):28.
PMID: 40025560
Computer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process. Molecular docking is an in...
2.
Aggarwal R, Koes D
BMC Biol
. 2024 Dec;
22(1):301.
PMID: 39736736
Background: Molecular interactions between proteins and their ligands are important for drug design. A pharmacophore consists of favorable molecular interactions in a protein binding site and can be utilized for...
3.
Aggarwal R, Koes D
Res Sq
. 2024 Oct;
PMID: 39399689
Molecular interactions between proteins and their ligands are important for drug design. A pharmacophore consists of favorable molecular interactions in a protein binding site and can be utilized for virtual...
4.
Brocidiacono M, Francoeur P, Aggarwal R, Popov K, Koes D, Tropsha A
J Chem Inf Model
. 2023 Dec;
64(7):2488-2495.
PMID: 38113513
Deep learning methods that predict protein-ligand binding have recently been used for structure-based virtual screening. Many such models have been trained using protein-ligand complexes with known crystal structures and activities...
5.
Kanakala G, Aggarwal R, Nayar D, Priyakumar U
ACS Omega
. 2023 Jan;
8(2):2389-2397.
PMID: 36687059
Drug design involves the process of identifying and designing molecules that bind well to a given receptor. A vital computational component of this process is the protein-ligand interaction scoring functions...
6.
Bagal V, Aggarwal R, Vinod P, Priyakumar U
J Chem Inf Model
. 2021 Oct;
62(9):2064-2076.
PMID: 34694798
Application of deep learning techniques for generation of molecules, termed as inverse molecular design, has been gaining enormous traction in drug design. The representation of molecules in SMILES notation as...
7.
Aggarwal R, Gupta A, Chelur V, Jawahar C, Priyakumar U
J Chem Inf Model
. 2021 Aug;
62(21):5069-5079.
PMID: 34374539
A structure-based drug design pipeline involves the development of potential drug molecules or ligands that form stable complexes with a given receptor at its binding site. A prerequisite to this...
8.
McNutt A, Francoeur P, Aggarwal R, Masuda T, Meli R, Ragoza M, et al.
J Cheminform
. 2021 Jun;
13(1):43.
PMID: 34108002
Molecular docking computationally predicts the conformation of a small molecule when binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline as they determine the...