Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning

R-group replacement database for medicinal chemistry

(2021) Kosuke Takeuchi et al.   Future Science OA

Global Assessment of Substituents on the Basis of Analogue Series

(2020) Kosuke Takeuchi et al.   JOURNAL OF MEDICINAL CHEMISTRY

An overview of molecular fingerprint similarity search in virtual screening

(2015) Ingo Muegge et al.   Expert Opinion on Drug Discovery

An Aggregation Advisor for Ligand Discovery

(2015) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17

(2014) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Rules for Identifying Potentially Reactive or Promiscuous Compounds

(2012) Robert F. Bruns et al.   JOURNAL OF MEDICINAL CHEMISTRY

Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets

(2011) Kathrin Heikamp et al.   Journal of Chemical Information and Modeling

Similarity searching

(2011) Dagmar Stumpfe et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Design and Evaluation of Bonded Atom Pair Descriptors

(2010) Hany E. A. Ahmed et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening

(2010) Martin Vogt et al.   JOURNAL OF MEDICINAL CHEMISTRY

RelACCS-FP: A Structural Minimalist Approach to Fingerprint Design

(2008) Ye Hu et al.   Chemical Biology & Drug Design

Random Reduction in Fingerprint Bit Density Improves Compound Recall in Search Calculations Using Complex Reference Molecules

(2008) Yuan Wang et al.   Chemical Biology & Drug Design