[HTML][HTML] Drugging the 'undruggable'. Therapeutic targeting of protein–DNA interactions with the use of computer-aided drug discovery methods
Transcription factors (TFs) act as major oncodrivers in many cancers and are frequently
regarded as high-value therapeutic targets. The functionality of TFs relies on direct protein …
regarded as high-value therapeutic targets. The functionality of TFs relies on direct protein …
Recent developments in ultralarge and structure-based virtual screening approaches
C Gorgulla - Annual Review of Biomedical Data Science, 2023 - annualreviews.org
Drug development is a wide scientific field that faces many challenges these days. Among
them are extremely high development costs, long development times, and a small number of …
them are extremely high development costs, long development times, and a small number of …
Accelerating autodock vina with gpus
AutoDock Vina is one of the most popular molecular docking tools. In the latest benchmark
CASF-2016 for comparative assessment of scoring functions, AutoDock Vina won the best …
CASF-2016 for comparative assessment of scoring functions, AutoDock Vina won the best …
Drug discovery approaches using quantum machine learning
Traditional drug discovery pipelines can require multiple years and billions of dollars of
investment. Deep generative and discriminative models are widely adopted to assist in drug …
investment. Deep generative and discriminative models are widely adopted to assist in drug …
[HTML][HTML] GPU-optimized approaches to molecular docking-based virtual screening in drug discovery: A comparative analysis
Finding a novel drug is a very long and complex procedure. Using computer simulations, it is
possible to accelerate the preliminary phases by performing a virtual screening that filters a …
possible to accelerate the preliminary phases by performing a virtual screening that filters a …
Identification of flavor peptides based on virtual screening and molecular docking from Hypsizygus marmoreuss
W Wang, H Li, Z Liu, D Xu, H Pu, L Hu, H Mo - Food Chemistry, 2024 - Elsevier
Hypsizygus marmoreuss is an under-explored source of flavor peptides that can enhance
the flavor of NaCl or MSG, allowing products to be reformulated in line with reduction …
the flavor of NaCl or MSG, allowing products to be reformulated in line with reduction …
Molecular Docking for Ligand‐Receptor Binding Process Based on Heterogeneous Computing
J Li, G Liu, Z Zhen, Z Shen, S Li, H Li - Scientific Programming, 2022 - Wiley Online Library
Molecular docking aims to predict possible drug candidates for many diseases, and it is
computationally intensive. Particularly, in simulating the ligand‐receptor binding process …
computationally intensive. Particularly, in simulating the ligand‐receptor binding process …
How much can physics do for protein design?
E Michael, T Simonson - Current Opinion in Structural Biology, 2022 - Elsevier
Physics and physical chemistry are an important thread in computational protein design,
complementary to knowledge-based tools. They provide molecular mechanics scoring …
complementary to knowledge-based tools. They provide molecular mechanics scoring …
[HTML][HTML] Enabling performance portability on the LiGen drug discovery pipeline
In recent years, there has been a growing interest in developing high-performance
implementations of drug discovery processing software. To target modern GPU …
implementations of drug discovery processing software. To target modern GPU …
SBDD and Its Challenges
S Chakraborti, S Sachchidanand - Current Trends in Computational …, 2023 - Springer
Proteins are the important biological macromolecules that are targeted by most of the
existing drugs. SBDD play a critical role in design of drug-like, novel, potent, and safe …
existing drugs. SBDD play a critical role in design of drug-like, novel, potent, and safe …