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RESEARCH PAPER · Journal of Chemical Information and Modeling · 2016

Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor

Jerome G. P. Wicker, Richard Ian Cooper

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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single DescriptorOriginalInterpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future234Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors1Privileged substructures for anti-sickling activity via cheminformatic analysis16Study of Conformational and Supramolecular Structural Stability of Propylene‐Bridged 2‐Pyridone Dimers0A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts280De-Risking Early-Stage Drug Development With a Bespoke Lattice Energy Predictive Model: A Materials Science Informatics Approach to Address Challenges Associated With a Diverse Chemical Space4Review and Modeling of Crystal Growth of Atropisomers from Solutions5A high throughput molecular screening for organic electronics via machine learning: present status and perspective72Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory43Best Practices for Constructing Reproducible QSAR Models21Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space113Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients32Recent Advances in Co-processed APIs and Proposals for Enabling Commercialization of These Transformative Technologies67One class classification as a practical approach for accelerating π–π co-crystal discovery28Molecular modelling assisted design of napthalimide-dihydropyrimidinone conjugates as potential cytotoxic agents5Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks105Novel Pyran-Linked Phthalazinone-Pyrazole Hybrids: Synthesis, Cytotoxicity Evaluation, Molecular Modeling, and Descriptor Studies16Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers2Synthesis and Theoretical Study of Novel Imidazo[4,5-b]pyrazine-Conjugated Benzamides as Potential Anticancer Agents2In Silico Study Approach on a Series of 50 Polyphenolic Compounds in Plants; A Comparison on the Bioavailability and Bioactivity Data26Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization7Physicochemical Space of Synthetic and Natural Pesticides – A Meta-Analysis1An ecosystem for digital reticular chemistry4Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy0Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy0An Ecosystem for Digital Reticular Chemistry52PREFMoDeL: A Systematic Review and Proposed Taxonomy of Biomolecular Features for Deep Learning0Untitled work17Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences13Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach3De novo molecule design towards biased properties via a deep generative framework and iterative transfer learning8Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds2The hapten rigidity improves antibody performances in immunoassay for rifamycins: Immunovalidation and molecular mechanism48Computer-aided drug discovery of c-Abl kinase inhibitors from plant compounds against chronic myeloid leukemia10Computational Screening of Hydrophobic Zeolites for the Removal of Emerging Organic Contaminants from Water12Machine-learning-assisted high-throughput identification of potent and stable neutralizing antibodies against all four dengue virus serotypes9Leveraging new approach methodologies: ecotoxicological modelling of endocrine disrupting chemicals to Danio rerio through machine learning and toxicity studies4Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings15Insight into Redox Sites and Intermolecular Interactions of Soil Dissolved Organic Matter through Diverse-Compost Applications Using VSOMM2 and Schrödinger12Analyzing the Linker Structure of PROTACs throughout the Induction Process: Computational Insights2231P NMR Study of P‐Chirogenic Phosphaphenanthrenes with Molecular Flexibility tuned by Amino Acid Substituents0Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift1Dimerizing Heptamethine Cyanine Fluorophores from the Meso Position: Synthesis, Optical Properties, and Metal Sensing Studies6Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments1Graph Attention Networks for Accurate and Explainable Prediction of CO 2 Solubility in Diverse Physical Solvents2Quantifying Molecular Flexibility Using Crystallographically Accessible Conformational Space0An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation9GenGLem: a generative framework for capturing chemical cliffs in energetic materials0Lipophilicity Through the Lens of HPLC0Ethoxy Meso-Modified Heptamethine Cyanine Fluorophores: Synthesis, Photophysical Properties and BSA Sensing Study0Beyond Black-Box Models: A Physics-Driven Computational Paradigm for Low-Temperature Flexible Organic Crystals0Linear Residual Network Modeling for Anti-HIV-1 Activity Prediction and Docking-Validated Design of Biphenyl-DAPY-Based NNRTIs0Bigger Molecules Enter Smaller Channels of Zeolites via Inward-Coil-Alike Adaptation0Adaptive Data Splitting Strategy to Enhance Knowledge Learning for Phosphorescence Lifetime Prediction0Interpretable reaction-aware graph learning for rapid screening of liquid organic hydrogen carriers0

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