Computational Approaches for De Novo Drug Design: Past, Present, and Future
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DOI: 10.1007/978-1-0716-0826-5_6
Abstract: Drug discovery is time- and resource-consuming. To this end, computational approaches that are applied in de novo drug design play an important role to improve the efficiency and decrease costs to develop novel drugs. Over… read more here.
Keywords: future; drug design; novo drug; drug ... See more keywords
Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00042
Abstract: A persistent goal for de novo drug design is to generate novel chemical compounds with desirable properties in a labor-, time-, and cost-efficient manner. Deep generative models provide alternative routes to this goal. Numerous model… read more here.
Keywords: generative models; drug design; novo drug; deep generative ... See more keywords
An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00462
Abstract: The aim of drug design and development is to produce a drug that can inhibit the target protein and possess a balanced physicochemical and toxicity profile. Traditionally, this is a multistep process where different parameters… read more here.
Keywords: central nervous; drug design; nervous system; design ... See more keywords
Artificial Intelligence in De Novo Drug Design: Are we still there?.
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DOI: 10.2174/1568026623666221017143244
Abstract: BACKGROUND The artificial intelligence (AI)-assisted design of drug candidates with novel structures and desired properties has received significant attention in the recent past, so have related areas of forward prediction that aim to discover chemical… read more here.
Keywords: design still; drug design; artificial intelligence; novo drug ... See more keywords
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods
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DOI: 10.3390/ijms22041676
Abstract: De novo drug design is a computational approach that generates novel molecular structures from atomic building blocks with no a priori relationships. Conventional methods include structure-based and ligand-based design, which depend on the properties of… read more here.
Keywords: machine learning; drug design; novo drug; drug ... See more keywords
Artificial Intelligence Technologies for COVID-19 De Novo Drug Design
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23063261
Abstract: The recent covid crisis has provided important lessons for academia and industry regarding digital reorganization. Among the fascinating lessons from these times is the huge potential of data analytics and artificial intelligence. The crisis exponentially… read more here.
Keywords: novo drug; intelligence; artificial intelligence; research ... See more keywords
Deep learning for molecular generation.
Sign Up to like & getrecommendations! Published in 2019 at "Future medicinal chemistry"
DOI: 10.4155/fmc-2018-0358
Abstract: De novo drug design aims to generate novel chemical compounds with desirable chemical and pharmacological properties from scratch using computer-based methods. Recently, deep generative neural networks have become a very active research frontier in de… read more here.
Keywords: learning molecular; deep learning; novo drug; generation ... See more keywords