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DRUG DISCOVERY TODAY (2022)

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Article Pharmacology & Pharmacy

Evaluation of ADMET Predictor in Early Discovery Drug Metabolism and Pharmacokinetics Project Work

Anna-Karin Sohlenius-Sternbeck et al.

Summary: This study evaluated the prediction models in the software ADMET Predictor and found that it can provide good predictions for lipophilicity, metabolic stability, and permeability. However, there were deviations in the predictions for solubility. The study also developed local models that improved the predictions by considering specific chemical space and laboratory conditions.

DRUG METABOLISM AND DISPOSITION (2022)

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Article Chemistry, Medicinal

Small-Molecule Lead-Finding Trends across the Roche and Genentech Research Organizations

Peter S. Dragovich et al.

Summary: This article describes the origin of small-molecule leads pursued by the independent research organizations Roche and Genentech from 2009 to 2020. The identified chemical series were derived from various lead-finding methods, including public information, high-throughput screening, fragment-based design, DNA-encoded library technology, use of legacy internal data, in-licensing, and de novo design. The article discusses the translation of these leads into in vivo tool compounds and development candidates, as well as their associated biological target classes and therapeutic areas. The analysis identifies important trends and commonalities and differences across the two organizations.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

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Article Chemistry, Medicinal

Building a Culture of Medicinal Chemistry Knowledge Sharing

Douglas C. Beshore et al.

Summary: This article discusses the evolution of mechanisms for medicinal chemistry knowledge capture and sharing at Merck & Co. over the past 15 years. It describes their approach to knowledge management and the multiple teams and initiatives created to capture and share knowledge within a geographically diverse medicinal chemistry community. The article highlights the benefits observed and reflects on the success and sustainability of their efforts.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

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Review Chemistry, Multidisciplinary

Digital Transformation in Materials Science: A Paradigm Change in Material's Development

Julian Kimmig et al.

Summary: The ongoing digitalization is rapidly changing and revolutionizing various aspects of life, including the field of materials science. While there are promising examples showing the potential of digitalization to change research methods for new materials, there are still many issues to be addressed in order to achieve digital-supported material research.

ADVANCED MATERIALS (2021)

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Article Biochemical Research Methods

Maintaining a High-Quality Screening Collection: The GSK Experience

Ruben Gomez-Sanchez et al.

Summary: This article discusses how to mine QC data using a data-driven clustering algorithm to identify chemical substructures likely to cause degradation in DMSO. This information provides new structural filters for excluding compounds with undesirable substructures and suggests an efficient approach to compound collection clean-up initiatives. Stability studies and experiments are also mentioned as part of maintaining a high-quality screening collection.

SLAS DISCOVERY (2021)

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Article Chemistry, Multidisciplinary

Chemputation and the Standardization of Chemical Informatics

Alexander J. S. Hammer et al.

Summary: The explosion in the use of machine learning for automated chemical reaction optimization is gaining momentum, yet the lack of a standard architecture connecting chemical transformations to software and hardware poses barriers. The development of digital chemistry or chemputation, using a universal code-enabled control of chemical reactions, aims to eliminate these barriers and allow users to focus on chemistry research while inserting algorithms as needed. This universal approach can unify all chemistry automation strategies, facilitate reproducibility and interoperability, and enable chemistry to follow computation, ensuring consistent results with low error rates across different capable hardware.

JACS AU (2021)

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Review Biotechnology & Applied Microbiology

Rethinking drug design in the artificial intelligence era

Petra Schneider et al.

NATURE REVIEWS DRUG DISCOVERY (2020)

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Article Chemistry, Medicinal

Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data

Benedict W. J. Irwin et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

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Article Chemistry, Medicinal

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Thomas J. Struble et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

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Article Multidisciplinary Sciences

Automated radial synthesis of organic molecules

Sourav Chatterjee et al.

NATURE (2020)

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Review Pharmacology & Pharmacy

Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

Linlin Zhao et al.

DRUG DISCOVERY TODAY (2020)

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Editorial Material Chemistry, Medicinal

Artificial Intelligence in Drug Discovery: Into the Great Wide Open

Jurgen Bajorath et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

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Article Chemistry, Medicinal

REINVENT 2.0: An AI Tool for De Novo Drug Design

Thomas Blaschke et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

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Article Chemistry, Medicinal

Development of a Novel Continuous Filtration Unit for Pharmaceutical Process Development and Manufacturing

Sara Ottoboni et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2019)

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Review Pharmacology & Pharmacy

Data science tools and applications on the way to Pharma 4.0

Valentin Steinwandter et al.

DRUG DISCOVERY TODAY (2019)

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Article Chemistry, Multidisciplinary

Integrating the Structure-Activity Relationship Matrix Method with Molecular Grid Maps and Activity Landscape Models for Medicinal Chemistry Applications

Atsushi Yoshimori et al.

ACS OMEGA (2019)

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Review Chemistry, Multidisciplinary

Automated platforms for reaction self-optimization in flow

Carlos Mateos et al.

REACTION CHEMISTRY & ENGINEERING (2019)

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Article Chemistry, Multidisciplinary

Combining Similarity Searching and Network Analysis for the Identification of Active Compounds

Ryo Kunimoto et al.

ACS OMEGA (2018)

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Review Pharmacology & Pharmacy

Data-driven medicinal chemistry in the era of big data

Scott J. Lusher et al.

DRUG DISCOVERY TODAY (2014)

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Article Computer Science, Interdisciplinary Applications

DATA SCIENCE AND ITS RELATIONSHIP TO BIG DATA AND DATA-DRIVEN DECISION MAKING

Foster Provost et al.

BIG DATA (2013)

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Article Chemistry, Medicinal

Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs

Anne Mai Wasserman et al.

FUTURE MEDICINAL CHEMISTRY (2011)

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Article Chemistry, Medicinal

Chemical Name to Structure: OPSIN, an Open Source Solution

Daniel M. Lowe et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

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Article Chemistry, Medicinal

Predicting key example compounds in competitors' patent applications using structural information alone

Kazunari Hattori et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

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