Covalent Modifiers

AUGUST 4, 2024

Improved quantitative performance was observed by combining metabolic stability data from LMs and liver S9 fractions, the latter supplemented with reduced glutathione for glutathione transferase activity.

Pharmacokinetics 56

Pharmacokinetics Metabolic Stability Drugs 56

DrugBank

OCTOBER 17, 2024

For instance, Insilico Medicine , an AI-driven drug discovery company, has leveraged generative models to design novel molecules with desired properties, such as improved solubility and metabolic stability.    Moreover, data science designs novel drugs, such as antibody-drug conjugates (ADC) and bispecific antibodies.

Drug Development 71

Drug Development Metabolic Stability Clinical Trials Drugs 71

Molecular Design

OCTOBER 20, 2024

One way of doing this is to build models for predicting biological activity and other pharmaceutically relevant properties such as aqueous solubility, permeability and metabolic stability.

Metabolic Stability 86

Metabolic Stability Drugs Pharmaceuticals 86

Metabolite Tales Blog

AUGUST 2, 2023

To curb O -glucuronidation at that position, a gem-dimethyl group was incorporated, which not only boosted metabolic stability but also resulted in increased potency of “compound 17” An earlier example of how to manage glucuronidation by steric hindrance is illustrated in “compound 25” in the paper by Zhang et al.,

Metabolic Stability 52

Metabolic Stability Drugs Disease 52

Drug Target Review

JUNE 12, 2023

The system optimised the molecules that were most likely to succeed in terms of potency, metabolic stability, synthetic accessibility, and more. The novel molecules were further ranked based on their ADME and selectivity profiles.

Metabolic Stability 92

Metabolic Stability Clinical Trials Small Molecule Pharmacokinetics 92

Drug Target Review

SEPTEMBER 20, 2023

Complex challenges such as metabolic stability or absorption, distribution, metabolism or excretion (ADME) properties could be better predicted, accurately filtering out poor candidates and streamlining discovery. To really benefit from AI, the pharmaceutical industry must be more open to data sharing.

Drugs 105

Drugs Metabolic Stability Computational Chemistry Pharmaceuticals 105

Metabolite Tales Blog

JULY 5, 2023

Not only this, the reduction in rotatable bonds and consequent reduction in susceptibility to metabolism is an additional benefit [4]. The resulting macrocyclic structure was found to be associated with improved metabolic stability and low propensity for P-gp efflux compared to the acyclic analog [13].

Drugs 52

Drugs Metabolic Stability FDA Approval Treatment 52

Metabolite Tales Blog

JULY 5, 2023

Not only this, the reduction in rotatable bonds and consequent reduction in susceptibility to metabolism is an additional benefit [4]. The resulting macrocyclic structure was found to be associated with improved metabolic stability and low propensity for P-gp efflux compared to the acyclic analog [13].

Metabolic Stability 52

Metabolic Stability Drugs FDA Approval Treatment 52

Metabolite Tales Blog

DECEMBER 13, 2023

To curb glucuronidation at that position a gem-dimethyl group was incorporated which not only boosted metabolic stability, but also resulted in increased potency of the final lead compound.

Small Molecule 59

Small Molecule Metabolic Stability Treatment Pharmacokinetics 59

Molecular Design

MAY 11, 2019

Design decisions in lead optimization are typically supported by assays for a range of properties such as solubility, permeability, metabolic stability and off-target activity as well as pharmacokinetic studies.

Metabolic Stability 52

Metabolic Stability Pharmacokinetics Pharmaceuticals Drugs 52

Metabolite Tales Blog

APRIL 4, 2023

Deuteration at this position was found to block generation of a less selective primary amide metabolite in vivo and increase metabolic stability. What makes deucravacitinib unique is its de novo design as a deuterated drug by the introduction of a deuterated methyl (CD3) amide group as a key pharmacophore.

Small Molecule 52

Small Molecule FDA Approval FDA Drugs 52

Practical Cheminformatics

AUGUST 3, 2023

Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. I have a few ideas. Focus benchmarking efforts on simple, robust, relevant, clearly defined endpoints. These endpoints are reproducible, relatively inexpensive, and can provide reasonably large datasets.

Drugs 94

Drugs Biochemical Assays Metabolic Stability Screening Hits 94

Metabolite Tales Blog

MARCH 1, 2023

Bicyclic structures containing five membered rings such as indoles, consisting of a six-membered benzene ring fused to a five-membered pyrrole ring, are also increasingly relevant as growing research fields such as psychedelics make use of these scaffolds, often found in natural products.

Metabolic Stability 52

Metabolic Stability Pharmacokinetics Drugs Science 52

Metabolite Tales Blog

MAY 12, 2023

This was surprising given that replacement of a phenyl with a pyrimidine and fluorination of aryl or heteroaryl rings are techniques often used to increase metabolic stability.

Drugs 52

Drugs Small Molecule FDA Approval Metabolic Stability 52

Practical Cheminformatics

JANUARY 2, 2024

The authors provided prospective comparisons of several widely used ML methods, including random forest, SVM, XGBoost, LightGBM, and message-passing neural networks (MPNNs) on several relevant endpoints, including aqueous solubility, metabolic stability, membrane permeability, and plasma protein binding.

Drugs 143

Drugs Packaging Small Molecule Metabolic Stability 143