The application of in silico drug-likeness predictions in pharmaceutical research
The concept of drug-likeness, established from the analyses of the physiochemical
properties or/and structural features of existing small organic drugs or/and drug candidates …
properties or/and structural features of existing small organic drugs or/and drug candidates …
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
ADMET-score–a comprehensive scoring function for evaluation of chemical drug-likeness
L Guan, H Yang, Y Cai, L Sun, P Di, W Li, G Liu… - …, 2019 - pubs.rsc.org
Chemical absorption, distribution, metabolism, excretion, and toxicity (ADMET), play key
roles in drug discovery and development. A high-quality drug candidate should not only …
roles in drug discovery and development. A high-quality drug candidate should not only …
Extended-connectivity fingerprints
D Rogers, M Hahn - Journal of chemical information and modeling, 2010 - ACS Publications
Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for
molecular characterization. Historically, topological fingerprints were developed for …
molecular characterization. Historically, topological fingerprints were developed for …
Understanding drug‐likeness
Abstract 'Drug‐likeness', a qualitative property of chemicals assigned by experts committee
vote, is widely integrated into the early stages of lead and drug discovery. Its conceptual …
vote, is widely integrated into the early stages of lead and drug discovery. Its conceptual …
Going further than Lipinski's rule in drug design
WP Walters - Expert opinion on drug discovery, 2012 - Taylor & Francis
Introduction: Lipinski's 1997 publication of the 'Rule of 5'(Ro5) was one of the most
influential recent medicinal chemistry publications. In the almost 15 years since the …
influential recent medicinal chemistry publications. In the almost 15 years since the …
Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks
Triaging unpromising lead molecules early in the drug discovery process is essential for
accelerating its pace while avoiding the costs of unwarranted biological and clinical testing …
accelerating its pace while avoiding the costs of unwarranted biological and clinical testing …
Design, synthesis and biological assessment of new selective COX-2 inhibitors including methyl sulfonyl moiety
Nonsteroidal anti-inflammatory drugs (NSAIDs) cause peptic lesions in the gastrointestinal
mucosa by inhibiting the cyclooxygenase-1 (COX-1) enzyme. Selective COX-2 inhibition …
mucosa by inhibiting the cyclooxygenase-1 (COX-1) enzyme. Selective COX-2 inhibition …
Prediction of drug-likeness using deep autoencoder neural networks
Due to diverse reasons, most drug candidates cannot eventually become marketed drugs.
Developing reliable computational methods for prediction of drug-likeness of candidate …
Developing reliable computational methods for prediction of drug-likeness of candidate …
miDruglikeness: subdivisional drug-likeness prediction models using active ensemble learning strategies
The drug development pipeline involves several stages including in vitro assays, in vivo
assays, and clinical trials. For candidate selection, it is important to consider that a …
assays, and clinical trials. For candidate selection, it is important to consider that a …