Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Due to the strong relationship between desired molecular activity to its structural core, screening of focused, core sharing chemical libraries is a key step in lead optimisation. Despite the plethora of current research focused on in silico methods for molecule generation, to our knowledge, no tool capable of designing such libraries has been proposed. In this work, we present a novel tool for de novo drug design called Lib-INVENT. This is capable of rapidly proposing chemical libraries of compounds sharing the same core while maximising a range of desirable properties. To further help the process of designing focused libraries, the user can list specific chemical reactions that can be used for the library creation. Lib-INVENT is therefore a flexible tool for generating virtual chemical libraries for lead optimisation in a broad range of scenarios. Additionally, the shared core ensures that the compounds in the library are similar, possessing desirable properties and can be also synthesized under the same or similar conditions.

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Due to the strong relationship between desired molecular activity to its structural core, screening of focused, core sharing chemical libraries is a key step in lead optimisation. Despite the plethora of current research focused on in silico methods for molecule generation, to our knowledge, no tool capable of designing such libraries has been proposed. In this work, we present a novel tool for de novo drug design called Lib-INVENT. This is capable of rapidly proposing chemical libraries of compounds sharing the same core while maximising a range of desirable properties. To further help the process of designing focused libraries, the user can list specific chemical reactions that can be used for the library creation. Lib-INVENT is therefore a flexible tool for generating virtual chemical libraries for lead optimisation in a broad range of scenarios. Additionally, the shared core ensures that the compounds in the library are similar, possessing desirable properties and can be also synthesized under the same or similar conditions.

Chemoreactive nanomedicine

Triggering specific chemical reactions in the disease microenvironment can produce species for disease treatment that have high theranostic performance and low side effects on healthy cells/tissues.

Organic chemistry students' ideas about nucleophiles and electrophiles: the role of charges and mechanisms

Organic chemistry students struggle with reaction mechanisms and the electron-pushing formalism (EPF) used by practicing organic chemists. Faculty have identified an understanding of nucleophiles and electrophiles as one conceptual prerequisite to mastery of the EPF, but little is known about organic chemistry students' knowledge of nucleophiles and electrophiles. This research explored the ideas held by second-semester organic chemistry students about nucleophiles and electrophiles, finding that these students prioritize structure over function, relying primarily on charges to define and identify such species, both in general and in the context of specific chemical reactions. Contrary to faculty who view knowledge of nucleophiles and electrophiles as prerequisite to learning mechanisms and EPF, students demonstrated that they needed to know the mechanism of a reaction before they were able to assess whether the reaction involved nucleophiles and electrophiles or not.

Stochastic methods for aerosol chemistry: a compact molecular description of functionalization and fragmentation in the heterogeneous oxidation of squalane aerosol by OH radicals

A compact, experimentally validated model of organic aerosol oxidation enables the ageing process to be connected to specific chemical reactions.