Rethinking drug design in the artificial intelligence era
Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some
protagonists point to vast opportunities potentially offered by such tools, others remain …
protagonists point to vast opportunities potentially offered by such tools, others remain …
How beyond rule of 5 drugs and clinical candidates bind to their targets
BC Doak, J Zheng, D Dobritzsch… - Journal of medicinal …, 2016 - ACS Publications
To improve discovery of drugs for difficult targets, the opportunities of chemical space
beyond the rule of 5 (bRo5) were examined by retrospective analysis of a comprehensive …
beyond the rule of 5 (bRo5) were examined by retrospective analysis of a comprehensive …
Cell permeability beyond the rule of 5
Drug discovery for difficult targets that have large and flat binding sites is often better suited
to compounds beyond the “rule of 5”(bRo5). However, such compounds carry higher …
to compounds beyond the “rule of 5”(bRo5). However, such compounds carry higher …
Improving drug design: an update on recent applications of efficiency metrics, strategies for replacing problematic elements, and compounds in nontraditional drug …
NA Meanwell - Chemical Research in Toxicology, 2016 - ACS Publications
Drug discovery and development is a complex and lengthy enterprise that suffers from high
rates of candidate attrition at all stages of the process. The physical, biological, and …
rates of candidate attrition at all stages of the process. The physical, biological, and …
Target-based evaluation of “drug-like” properties and ligand efficiencies
Physicochemical descriptors commonly used to define “drug-likeness” and ligand efficiency
measures are assessed for their ability to differentiate marketed drugs from compounds …
measures are assessed for their ability to differentiate marketed drugs from compounds …
Fragment-to-lead medicinal chemistry publications in 2019
W Jahnke, DA Erlanson, IJP De Esch… - Journal of medicinal …, 2020 - ACS Publications
Fragment-based drug discovery (FBDD) has grown and matured to a point where it is
valuable to keep track of its extent and details of application. This Perspective summarizes …
valuable to keep track of its extent and details of application. This Perspective summarizes …
Molecular inflation, attrition and the rule of five
PD Leeson - Advanced Drug Delivery Reviews, 2016 - Elsevier
Physicochemical properties underlie all aspects of drug action and are critical for solubility,
permeability and successful formulation. Specific physicochemical properties shown to be …
permeability and successful formulation. Specific physicochemical properties shown to be …
Fragment-to-lead medicinal chemistry publications in 2018
DA Erlanson, IJP de Esch, W Jahnke… - Journal of medicinal …, 2020 - ACS Publications
This Perspective, the fourth in an annual series, summarizes fragment-to-lead (F2L) success
stories published during 2018. Topics such as target class, screening methods …
stories published during 2018. Topics such as target class, screening methods …
Towards holistic compound quality scores (cqs): Extending ligand efficiency indices with compound pharmacokinetic (pk) characteristics
The suitability of small molecules as oral drugs is often assessed by simple physicochemical
rules, the application of ligand efficiency scores or by composite scores based on …
rules, the application of ligand efficiency scores or by composite scores based on …
How drugs get into cells: tested and testable predictions to help discriminate between transporter-mediated uptake and lipoidal bilayer diffusion
One approach to experimental science involves creating hypotheses, then testing them by
varying one or more independent variables, and assessing the effects of this variation on the …
varying one or more independent variables, and assessing the effects of this variation on the …