Big data and artificial intelligence modeling for drug discovery
H Zhu - Annual review of pharmacology and toxicology, 2020 - annualreviews.org
Due to the massive data sets available for drug candidates, modern drug discovery has
advanced to the big data era. Central to this shift is the development of artificial intelligence …
advanced to the big data era. Central to this shift is the development of artificial intelligence …
Past, present, and future perspectives on computer-aided drug design methodologies
The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …
the last decades. These families of techniques are usually grouped under the common …
POVME 2.0: an enhanced tool for determining pocket shape and volume characteristics
Analysis of macromolecular/small-molecule binding pockets can provide important insights
into molecular recognition and receptor dynamics. Since its release in 2011, the POVME …
into molecular recognition and receptor dynamics. Since its release in 2011, the POVME …
Multi-peptide: multimodality leveraged language-graph learning of peptide properties
Peptides are crucial in biological processes and therapeutic applications. Given their
importance, advancing our ability to predict peptide properties is essential. In this study, we …
importance, advancing our ability to predict peptide properties is essential. In this study, we …
A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations
PA Martínez, T Vock, LR Kharchi… - Computer Physics …, 2024 - Elsevier
We report a new Multi-GPU (Graphical Processor Unit) implementation of real-time time-
dependent Auxiliary Density Functional Theory (DFT) for simulations of attosecond …
dependent Auxiliary Density Functional Theory (DFT) for simulations of attosecond …
Molecular simulations with in-deMon2k QM/MM, a tutorial-review
deMon2k is a readily available program specialized in Density Functional Theory (DFT)
simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review …
simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review …
Construction of a virtual opioid bioprofile: a data-driven QSAR modeling study to identify new analgesic opioids
Compared to traditional experimental approaches, computational modeling is a promising
strategy to efficiently prioritize new candidates with low cost. In this study, we developed a …
strategy to efficiently prioritize new candidates with low cost. In this study, we developed a …
[HTML][HTML] In silico design and molecular docking study of CDK2 inhibitors with potent cytotoxic activity against HCT116 colorectal cancer cell line
Background Colorectal cancer is common to both sexes; third in terms of morbidity and
second in terms of mortality, accounting for 10% and 9.2% of cancer cases in men and …
second in terms of mortality, accounting for 10% and 9.2% of cancer cases in men and …
LOWDIN: The any particle molecular orbital code
LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
Design of membrane active peptides considering multi-objective optimization for biomedical application
A multitude of membrane active peptides exists that divides into subclasses, such as cell
penetrating peptides (CPPs) capable to enter eukaryotic cells or antimicrobial peptides …
penetrating peptides (CPPs) capable to enter eukaryotic cells or antimicrobial peptides …