A practical guide to large-scale docking
Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …
common in early drug and probe discovery. As computer efficiency has improved and …
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …
GNINA 1.0: molecular docking with deep learning
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 …
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …
Use of molecular docking computational tools in drug discovery
F Stanzione, I Giangreco, JC Cole - Progress in medicinal chemistry, 2021 - Elsevier
Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …
Since first being developed in the 1980s, advancements in the power of computer hardware …
End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations
I Aanouz, A Belhassan, K El-Khatabi… - Journal of …, 2021 - Taylor & Francis
The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus
(SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December …
(SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December …
[HTML][HTML] Molecular modeling in drug discovery
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
Key topics in molecular docking for drug design
PHM Torres, ACR Sodero, P Jofily… - International journal of …, 2019 - mdpi.com
Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …
past decades, both in academic and industrial settings. Although this discipline has now had …
[HTML][HTML] CADD, AI and ML in drug discovery: A comprehensive review
D Vemula, P Jayasurya, V Sushmitha, YN Kumar… - European Journal of …, 2023 - Elsevier
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …
because of its potential to expedite and lower the cost of the drug development process …
Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening
O Abian, D Ortega-Alarcon, A Jimenez-Alesanco… - International journal of …, 2020 - Elsevier
The global health emergency generated by coronavirus disease 2019 (COVID-19) has
prompted the search for preventive and therapeutic treatments for its pathogen, the severe …
prompted the search for preventive and therapeutic treatments for its pathogen, the severe …