4.5 Article

Surprising lipophilicity observations identify unexpected conformational effects

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Relating Conformational Equilibria to Conformer-Specific Lipophilicities: New Opportunities in Drug Discovery

Bruno Linclau et al.

Summary: Efficient drug discovery relies on optimizing bioactivity and compound properties such as lipophilicity, guided by efficiency metrics; the use of conformer-specific lipophilicities is a less explored strategy; optimizing lipophilicity values for different conformers can create a novel avenue in drug discovery.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

Article Chemistry, Medicinal

Discovery of AZD8154, a Dual PI3Kγδ Inhibitor for the Treatment of Asthma

Matthew W. D. Perry et al.

Summary: Starting from previously described PI3K gamma inhibitors, exploration of structure-activity relationships led to the discovery of highly potent dual PI3K gamma delta inhibitors. The optimized compound, AZD8154, demonstrated efficacy in allergic asthma models and showed long duration of action in the lung with low systemic exposure and high selectivity against off-targets.

JOURNAL OF MEDICINAL CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Nonadditivity in public and inhouse data: implications for drug design

D. Gogishvili et al.

Summary: Structure-activity relationship (SAR) analysis is crucial in drug design, but challenges arise from nonadditivity (NA) where the change of two functional groups in a molecule can lead to unexpected activity changes. Research demonstrates significant NA events in compound data, highlighting the importance of NA analysis in rational drug design.

JOURNAL OF CHEMINFORMATICS (2021)

Article Chemistry, Medicinal

Lipophilic Efficiency as an Important Metric in Drug Design

Ted W. Johnson et al.

JOURNAL OF MEDICINAL CHEMISTRY (2018)

Review Chemistry, Medicinal

Improvement in aqueous solubility achieved via small molecular changes

Michael A. Walker

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2017)

Review Pharmacology & Pharmacy

Quality guidelines for oral drug candidates: dose, solubility and lipophilicity

Martin K. Bayliss et al.

DRUG DISCOVERY TODAY (2016)

Review Pharmacology & Pharmacy

Novel tactics for designing water-soluble molecules in drug discovery

Michael A. Walker

EXPERT OPINION ON DRUG DISCOVERY (2014)

Review Chemistry, Multidisciplinary

Profound Methyl Effects in Drug Discovery and a Call for New C-H Methylation Reactions

Heike Schoenherr et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

Article Chemistry, Physical

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Art D. Bochevarov et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Review Pharmacology & Pharmacy

Strategies to Address Low Drug Solubility in Discovery and Development

Hywel D. Williams et al.

PHARMACOLOGICAL REVIEWS (2013)

Review Pharmacology & Pharmacy

The influence of lipophilicity in drug discovery and design

John A. Arnott et al.

EXPERT OPINION ON DRUG DISCOVERY (2012)

Article Chemistry, Medicinal

Methyl Effects on Protein-Ligand Binding

Cheryl S. Leung et al.

JOURNAL OF MEDICINAL CHEMISTRY (2012)

Editorial Material Biochemistry & Molecular Biology

The advent and evolution of QSAR at Pomona College

Corwin Hansch

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2011)

Review Pharmacology & Pharmacy

Lipophilicity in drug discovery

Michael J. Waring

EXPERT OPINION ON DRUG DISCOVERY (2010)

Review Biochemistry & Molecular Biology

Predicting Aqueous Solubility: The Role of Crystallinity

Katherine A. Chu et al.

CURRENT DRUG METABOLISM (2009)

Article Chemistry, Medicinal

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

Frank Lovering et al.

JOURNAL OF MEDICINAL CHEMISTRY (2009)

Article Chemistry, Multidisciplinary

Retrieval of crystallographically-derived molecular geometry information

IJ Bruno et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)

Article Chemistry, Physical

Conformer-specific partition coefficient:: Theory and determination

B Noszál et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)