Large language models on graphs: A comprehensive survey
Large language models (LLMs), such as ChatGPT and LLaMA, are creating significant
advancements in natural language processing, due to their strong text encoding/decoding …
advancements in natural language processing, due to their strong text encoding/decoding …
Artificial intelligence, machine learning, and drug repurposing in cancer
Z Tanoli, M Vähä-Koskela… - Expert opinion on drug …, 2021 - Taylor & Francis
Introduction: Drug repurposing provides a cost-effective strategy to re-use approved drugs
for new medical indications. Several machine learning (ML) and artificial intelligence (AI) …
for new medical indications. Several machine learning (ML) and artificial intelligence (AI) …
The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching
Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
Generative chemistry: drug discovery with deep learning generative models
The de novo design of molecular structures using deep learning generative models
introduces an encouraging solution to drug discovery in the face of the continuously …
introduces an encouraging solution to drug discovery in the face of the continuously …
SuperNatural 3.0—a database of natural products and natural product-based derivatives
K Gallo, E Kemmler, A Goede, F Becker… - Nucleic Acids …, 2023 - academic.oup.com
Natural products (NPs) are single chemical compounds, substances or mixtures produced
by a living organism-found in nature. Evolutionarily, NPs have been used as healing agents …
by a living organism-found in nature. Evolutionarily, NPs have been used as healing agents …
ADMET evaluation in drug discovery. 19. Reliable prediction of human cytochrome P450 inhibition using artificial intelligence approaches
Adverse effects induced by drug–drug interactions may result in early termination of drug
development or even withdrawal of drugs from the market, and many drug–drug interactions …
development or even withdrawal of drugs from the market, and many drug–drug interactions …
molSimplify: A toolkit for automating discovery in inorganic chemistry
We present an automated, open source toolkit for the first‐principles screening and
discovery of new inorganic molecules and intermolecular complexes. Challenges remain in …
discovery of new inorganic molecules and intermolecular complexes. Challenges remain in …
Prediction of human cytochrome P450 inhibition using a multitask deep autoencoder neural network
Adverse side effects of drug–drug interactions induced by human cytochrome P450
(CYP450) inhibition is an important consideration in drug discovery. It is highly desirable to …
(CYP450) inhibition is an important consideration in drug discovery. It is highly desirable to …
Do drug‐likeness rules apply to oral prodrugs?
ÍF Protti, DR Rodrigues, SK Fonseca, RJ Alves… - …, 2021 - Wiley Online Library
This paper describes a comparative analysis of the physicochemical and structural
properties of prodrugs and their corresponding drugs with regard to drug‐likeness rules. The …
properties of prodrugs and their corresponding drugs with regard to drug‐likeness rules. The …
Scientific workflows: moving across paradigms
Modern scientific collaborations have opened up the opportunity to solve complex problems
that require both multidisciplinary expertise and large-scale computational experiments …
that require both multidisciplinary expertise and large-scale computational experiments …