NDLI: A data-driven strategy for predicting greenness scores, rationally comparing synthetic routes and benchmarking PMI outcomes for the synthesis of molecules in the pharmaceutical industry

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A catalyst-free 1,3-dipolar cycloaddition of C,N-cyclic azomethine imines and 3-nitroindoles: an easy access to five-ring-fused tetrahydroisoquinolines

Ru/ceria-catalyzed direct formylation of amines and CO to produce formamides

Liquid/liquid extraction of biomass-derived lignin from lignocellulosic pretreatments

Synthesis of maleic and fumaric acids from furfural in the presence of betaine hydrochloride and hydrogen peroxide

Solventless mechanochemical metallation of porphyrins

Hydrothermal disruption of algae cells for astaxanthin extraction

Copper-catalyzed S-methylation of sulfonyl hydrazides with TBHP for the synthesis of methyl sulfones in water

A platform for more sustainable chitin films from an ionic liquid process

A data-driven strategy for predicting greenness scores, rationally comparing synthetic routes and benchmarking PMI outcomes for the synthesis of molecules in the pharmaceutical industry

Towards automation of chemical process route selection based on data mining

Fast catalytic conversion of recalcitrant cellulose into alkyl levulinates and levulinic acid in the presence of soluble and recoverable sulfonated hyperbranched poly(arylene oxindole)s

Sustainable pathway to furanics from biomass via heterogeneous organo-catalysis

Acetaldehyde as an ethanol derived bio-building block: an alternative to Guerbet chemistry

Reductive fractionation of woody biomass into lignin monomers and cellulose by tandem metal triflate and Pd/C catalysis

Eco-fabrication of hierarchical porous silica monoliths by ice-templating of rice husk ash

Synthesis of formamides containing unsaturated groups by N-formylation of amines using CO₂ with H₂

Pre-treatment of lignocellulosic feedstocks using biorenewable alcohols: towards complete biomass valorisation

Catalytic transfer hydrogenolysis of ionic liquid processed biorefinery lignin to phenolic compounds

Identification of the catalytically active component of Cu–Zr–O catalyst for the hydrogenation of levulinic acid to γ-valerolactone

Improving the efficiency of the Diels–Alder process by using flow chemistry and zeolite catalysis

An evaluation of credentials of a multicomponent reaction for the synthesis of isothioureas through the use of a holistic CHEM21 green metrics toolkit

Hyperbranched polyesters by polycondensation of fatty acid-based AB_n-type monomers

A promising low pressure methanol synthesis route from CO₂ hydrogenation over Pd@Zn core–shell catalysts

A deeper shade of green: inspiring sustainable drug manufacturing

The effects of contact time and coking on the catalytic fast pyrolysis of cellulose

Electrochemical synthesis of ammonia directly from N₂ and water over iron-based catalysts supported on activated carbon

A stable and practical nickel catalyst for the hydrogenolysis of C–O bonds

The highly selective aerobic oxidation of cyclohexane to cyclohexanone and cyclohexanol over V₂O₅@TiO₂ under simulated solar light irradiation

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Green Chemistry Vol -9

Green Chemistry Vol -8

Green Chemistry Vol -7

Green Chemistry Vol -6

Green Chemistry Vol -5

Green Chemistry Vol -4

Green Chemistry Vol -3

Green Chemistry Vol -2

A data-driven strategy for predicting greenness scores, rationally comparing synthetic routes and benchmarking PMI outcomes for the synthesis of molecules in the pharmaceutical industry

Content Provider	Royal Society of Chemistry (RSC)
Author	Li, Jun Eastgate, Martin D. Simmons, Eric M.
Copyright Year	2017
Abstract	Cumulative Process Mass Intensity (PMI) is one of the most popular greenness metrics tracked during the lifecycle of a pharmaceutical compound. Its use is wide-spread, having come to represent the foundation of many assessments of efficiency. These metrics are critical during the development of a compound as analysis of efficiency data (such as PMI outcomes) can help minimize the environmental impact of pharmaceutical manufacturing, highlight areas for potential improvement and thus drive sustainability. However, there are several issues with many of the current metrics, one of the most pressing being the absence of such information when key synthetic strategy decisions are made in early development; many metrics articulate the impact of strategy decisions made in the absence of efficiency data. In this article, we develop a predictive analytics framework, coupled to Monte Carlo simulation, to address this issue and enable a rich understanding of potential PMI outcomes during both the decision making process (prediction) and the outcome review process (comparison). This method leverages real-world data to predict probable PMI ranges for a potential synthesis being considered, utilizing accumulated data which spans a range of molecules and phases of development. The approach can serve two critical functions lacking in current methods: (1) it can act as a decision-aiding tool during the route discovery process, predicting probable PMI outcomes for proposed, potential or unoptimized synthetic routes; (2) it can enable the direct comparison of the PMI outcome of a synthesis to all comparable chemistry, thus providing a benchmarking methodology capable of comparing PMIs across molecules. We envision that this approach will deliver significant impact to the green chemistry community by enabling greener decisions to be made at critical phases of invention, namely the ideation, route selection and development processes (designing green), along with providing a rational method to compare a specific outcome to prior art (benchmarking).
Starting Page	127
Ending Page	139
Page Count	13
File Format	HTM / HTML PDF
ISSN	14639262
Volume Number	19
Issue Number	1
Journal	Green Chemistry
DOI	10.1039/c6gc02359b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Monte Carlo Pharmaceutical drug Predictive analytics Monte Carlo method Computational chemistry Green chemistry Prior art
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Pollution

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3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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