An overview of scoring functions used for protein–ligand interactions in molecular docking
J Li, A Fu, L Zhang - Interdisciplinary Sciences: Computational Life …, 2019 - Springer
Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …
modeling applications. The reliability of molecular docking depends on the accuracy of the …
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries
C Selvaraj, I Chandra, SK Singh - Molecular diversity, 2021 - Springer
The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Developing new drug molecules to overcome …
development as intractable and hot research. Developing new drug molecules to overcome …
The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction
Abstract Structure-based drug design depends on the detailed knowledge of the three-
dimensional (3D) structures of protein–ligand binding complexes, but accurate prediction of …
dimensional (3D) structures of protein–ligand binding complexes, but accurate prediction of …
Modern tools and techniques in computer-aided drug design
Computer-aided drug design (CADD) has become an effective tool for the development of
therapeutics. CADD approaches parallelly assist the main drug discovery pipeline in many …
therapeutics. CADD approaches parallelly assist the main drug discovery pipeline in many …
Application of machine learning techniques to predict binding affinity for drug targets: a study of cyclin-dependent kinase 2
G Bitencourt-Ferreira, A Duarte da Silva… - Current medicinal …, 2021 - benthamdirect.com
Background: The elucidation of the structure of cyclin-dependent kinase 2 (CDK2) made it
possible to develop targeted scoring functions for virtual screening aimed to identify new …
possible to develop targeted scoring functions for virtual screening aimed to identify new …
The rise of deep learning and transformations in bioactivity prediction power of molecular modeling tools
The search and design for the better use of bioactive compounds are used in many
experiments to best mimic compounds' functions in the human body. However, finding a cost …
experiments to best mimic compounds' functions in the human body. However, finding a cost …
[HTML][HTML] Advances in Artificial Intelligence (AI)-assisted approaches in drug screening
Artificial intelligence (AI) is revolutionizing the current process of drug design and
development, addressing the challenges encountered in its various stages. By utilizing AI …
development, addressing the challenges encountered in its various stages. By utilizing AI …
[HTML][HTML] Addressing docking pose selection with structure-based deep learning: Recent advances, challenges and opportunities
Molecular docking is a widely used technique in drug discovery to predict the binding mode
of a given ligand to its target. However, the identification of the near-native binding pose in …
of a given ligand to its target. However, the identification of the near-native binding pose in …
Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions
E Moman, MA Grishina, VA Potemkin - Journal of Computer-Aided …, 2019 - Springer
The computational prediction of ligand-biopolymer affinities is a crucial endeavor in modern
drug discovery and one that still poses major challenges. The choice of the appropriate …
drug discovery and one that still poses major challenges. The choice of the appropriate …
Inhibiting two cellular mutant epidermal growth factor receptor tyrosine kinases by addressing computationally assessed crystal ligand pockets
JH Lee, WC Lin, TK Wen, C Wang… - Future Medicinal …, 2019 - Taylor & Francis
Aim: Blocking receptor tyrosine kinases is a useful strategy for inhibiting the overexpression
of EGFR. However, the quality of crystal pocket is an essential issue for virtually identifying …
of EGFR. However, the quality of crystal pocket is an essential issue for virtually identifying …