Results 21 to 30 of about 33,351,014 (255)

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo, Tim Geppert, Schneider, Petra, Gisbert Schneider, Wang, Quan, Matthias Rupp, Kerstin Birod, Birod, Kerstin, Schneider Petra, Quan Wang, Birod Kerstin, Schneider, Gisbert, Petra Schneider, Rupp, Matthias, Wang Quan, Angioni Carlo, Rupp Matthias, Geppert, Tim, Angioni, Carlo Federico, Geppert Tim, Grösch Sabine, Grösch, Sabine, Carlo Angioni, Schneider, Gisbert (Prof. Dr.), Sabine Grösch, Schneider Gisbert   +25 more
core   +2 more sources

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening [PDF]

, 2020
Interest in docking technologies has grown parallel to the ever increasing number and diversity of 3D models for macromolecular therapeutic targets. Structure-Based Virtual Screening (SBVS) aims at leveraging these experimental structures to discover the
Pedro, Ballester
core   +1 more source

CarbonAI, A Non-Docking Deep learning based small molecule virtual screening platform [PDF]

, 2023
Structure-based virtual screening is a promising in silico technique that integrates computational methods into drug discovery. The most extensively used method in structure-based virtual screening is molecular docking.
Xiaojie, Wang, Siwei, Li, Lurong, Pan, Yang, Jiao, Kevin, Jin, Junfeng, Wu, Xiaojie Wang, Lurong Pan, Junfeng Wu, Siwei Li, Kevin Jin, Yang Jiao   +11 more
core   +1 more source

Discovery of Novel HPK1 Inhibitors Through Structure-Based Virtual Screening

Frontiers in Pharmacology, 2022
Hematopoietic progenitor kinase (HPK1) is a negative regulator of T-cell receptor and B-cell signaling, which has been recognized as a novel antitumor target for immunotherapy.
Huizhen Ge, Lizeng Peng, Zhou Sun, Huanxiang Liu, Yulin Shen, Xiaojun Yao   +5 more
doaj   +1 more source

Comparative analysis of virtual screening approaches in the search for novel EphA2 receptor antagonists [PDF]

, 2015
The EphA2 receptor and its ephrin-A1 ligand form a key cell communication system, which has been found overexpressed in many cancer types and involved in tumor growth.
PALA, Daniele, Callegari, Donatella, Scalvini, Laura, Mor, Marco, Lodola, Alessio, Donatella Callegari, Pala, Daniela, Incerti, Matteo, Rivara, Silvia, Daniele Pala, Tognolini, Massimiliano, Marco Mor, Massimiliano Tognolini, Laura Scalvini, Matteo Incerti, Silvia Rivara, Alessio Lodola   +16 more
core   +1 more source

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

Frontiers in Chemistry, 2020
The drug development process is a major challenge in the pharmaceutical industry since it takes a substantial amount of time and money to move through all the phases of developing of a new drug.
Eduardo Habib Bechelane Maia, Eduardo Habib Bechelane Maia, Letícia Cristina Assis, Tiago Alves de Oliveira, Alisson Marques da Silva, Alex Gutterres Taranto   +5 more
doaj   +1 more source

Fuzzy virtual ligands for virtual screening [PDF]

, 2009
A new method to bridge the gap between ligand and receptor-based methods in virtual screening (VS) is presented. We introduce a structure-derived virtual ligand (VL) model as an extension to a previously published pseudo-ligand technique [1]: LIQUID [2 ...
Löwer, Martin, Weisel, Martin, Y Tanrikulu, G Schneider, Tanrikulu, Yusuf, M Weisel, Schneider, Gisbert (Prof. Dr.), M Löwer   +7 more
core   +1 more source

A comprehensive review on promising anti-viral therapeutic candidates identified against main protease from SARS-CoV-2 through various computational methods

Journal of Genetic Engineering and Biotechnology, 2020
Background The COVID-19 pandemic caused by SARS-CoV-2 has shown an exponential trend of infected people across the planet. Crediting its virulent nature, it becomes imperative to identify potential therapeutic agents against the deadly virus.
Ekampreet Singh, Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Monika Jain, Rashmi Prabha Singh, Jayaraman Muthukumaran, Amit Kumar Singh   +7 more
doaj   +1 more source

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules

Frontiers in Molecular Biosciences, 2022
Virtual screening is a cost- and time-effective alternative to traditional high-throughput screening in the drug discovery process. Both virtual screening approaches, structure-based molecular docking and ligand-based cheminformatics, suffer from ...
Congzhou M. Sha, Congzhou M. Sha, Jian Wang, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan   +6 more
doaj   +1 more source

Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations [PDF]

, 2019
AKT1 is emerging as a useful target for treating cancer. Herein, we discovered a new set of ligands that inhibit the AKT1, as shown by in vitro binding and cell line studies, using a newly designed virtual screening protocol that combines structure-based
Denisse A., Gutierrez, Renato J., Aguilera, suman, sirimulla, Filip, Fratev   +3 more
core   +1 more source