The many roles of molecular complexity in drug discovery

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DrugBank 4.0: shedding new light on drug metabolism

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DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

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Escape from Flatland 2: complexity and promiscuity

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An analysis of the attrition of drug candidates from four major pharmaceutical companies

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Handbook of Olfaction and Gustation

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Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery

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Molecular Similarity in Medicinal Chemistry

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Polypharmacology: drug discovery for the future

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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

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The first general index of molecular complexity

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Why do we need so many chemical similarity search methods?

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Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

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Improving Drug Design: An Update on Recent Applications of Efficiency Metrics, Strategies for Replacing Problematic Elements, and Compounds in Nontraditional Drug Space

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Physicochemical Correlates of Olfactory Quality

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Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry

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Grand Challenge Commentary: Accessing new chemical space for 'undruggable' targets

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An Additive Definition of Molecular Complexity

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Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

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Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs

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Expanding the medicinally relevant chemical space with compound libraries

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Molecular complexity: a simplified formula adapted to individual atoms

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Molecular complexity determines the number of olfactory notes and the pleasantness of smells

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Search for all self-avoiding paths for molecular graphs

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Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

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How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space

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A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products

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Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry

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Modeling a Crowdsourced Definition of Molecular Complexity

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Complex molecules: do they add value?

Selzer, P. M., ROTH, H. ‐., Ertl, P., & Schuffenhauer, A. (2005) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2005.04.001 · Cited by 75

On the Structure of Total Synthesis of Complex Natural Products

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Investigation of the Relationship between Topology and Selectivity for Druglike Molecules

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SAR Exploration Guided by LE and Fsp 3 : Discovery of a Selective and Orally Efficacious RORγ Inhibitor

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Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules

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Overall Connectivities/Topological Complexities: A New Powerful Tool for QSPR/QSAR

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Chemoinformatic Expedition of the Chemical Space of Fungal Products

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Complexity of Molecules

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Characterization of molecular complexity

Randić, M., & Plavšić, D. (2002) · International Journal of Quantum Chemistry · doi:10.1002/qua.10343 · Cited by 35

On the concept of molecular complexity

Randić, M., & Plavšić, D. (2002) · Institutional Repository of the Ruđer Bošković Institute (Ruđer Bošković Institute) · Cited by 33

How Promiscuous Are Pharmaceutically Relevant Compounds? A Data-Driven Assessment

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Dependence of odor intensity on the hydrophobic properties of molecules. A quantitative structure odor intensity relationship

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Method for the Evaluation of Structure–Activity Relationship Information Associated with Coordinated Activity Cliffs

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Quantum-chemical quantification of molecular complexity and chirality

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About Complexity and Self-Similarity of Chemical Structures in Drug Discovery

von Korff, M., & Sander, T. (2012) · Springer eBooks · doi:10.1007/978-3-642-33914-1_39 · Cited by 10

Chaos and complex systems : proceedings of the 4th International Interdisciplinary Chaos Symposium

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Current Contributions of Organofluorine Compounds to the Agrochemical Industry

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QSAR without borders

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Transition-Metal-Catalyzed C–H Bond Activation for the Formation of C–C Bonds in Complex Molecules

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IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants

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SCScore: Synthetic Complexity Learned from a Reaction Corpus

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Mercury Annual survey covering the year 1973

Seyferth, D. (1974) · Journal of Organometallic Chemistry · doi:10.1016/s0022-328x(00)83711-0 · Cited by 6

Complex molecules: do they add value?

Selzer, P. M., ROTH, H. ‐., Ertl, P., & Schuffenhauer, A. (2005) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2005.04.001 · Cited by 75

Molecular complexity and fragment-based drug discovery: ten years on

Leach, A. R., & Hann, M. M. (2011) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2011.05.008 · Cited by 172

About Complexity and Self-Similarity of Chemical Structures in Drug Discovery

von Korff, M., & Sander, T. (2012) · Springer eBooks · doi:10.1007/978-3-642-33914-1_39 · Cited by 10

A path based approach to assessing molecular complexity

Proudfoot, J. (2017) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2017.03.008 · Cited by 21