Molecular docking: shifting paradigms in drug discovery
L Pinzi, G Rastelli - International journal of molecular sciences, 2019 - mdpi.com
Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …
discovery. Docking enables the identification of novel compounds of therapeutic interest …
Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Insights into protein–ligand interactions: mechanisms, models, and methods
X Du, Y Li, YL **a, SM Ai, J Liang, P Sang… - International journal of …, 2016 - mdpi.com
Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …
each other or various small molecules with a high specificity and affinity to form a specific …
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
AutoDock Vina, a new program for molecular docking and virtual screening, is presented.
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …
[HTML][HTML] A fast and high-quality charge model for the next generation general AMBER force field
The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
Nonspecific binding—fundamental concepts and consequences for biosensing applications
A Frutiger, A Tanno, S Hwu, RF Tiefenauer… - Chemical …, 2021 - ACS Publications
Nature achieves differentiation of specific and nonspecific binding in molecular interactions
through precise control of biomolecules in space and time. Artificial systems such as …
through precise control of biomolecules in space and time. Artificial systems such as …
A medicinal chemist's guide to molecular interactions
Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …
interactions between two partner molecules. Structure-based drug design seeks to identify …
Principles and applications of halogen bonding in medicinal chemistry and chemical biology
Halogen bonding has been known in material science for decades, but until recently,
halogen bonds in protein–ligand interactions were largely the result of serendipitous …
halogen bonds in protein–ligand interactions were largely the result of serendipitous …
Building water models: a different approach
Simplified classical water models are currently an indispensable component in practical
atomistic simulations. Yet, despite several decades of intense research, these models are …
atomistic simulations. Yet, despite several decades of intense research, these models are …
Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions
New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …