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Automated conformational analysis and structure generation: algorithms for molecular perception
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Evidence against the reactive rotamer explanation of the gem-dialkyl effect
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Reactive Molecular Dynamics Simulations of Siliceous Solids Polycondensed from Tetra- and Trihydroxysilane
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Systematic search of transition state conformations
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The “Facilitated Transition” hypothesis as an explanation for the gemdialkyl effect
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Chemoinformatics: Past, Present, and Future†
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Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification
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Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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An abstract representation for molecular graphs
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Automated simultaneous assignment of bond orders and formal charges
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Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design
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An Overview of Computer-aided Drug Design Tools and Recent Applications in Designing of Anti-diabetic Agents
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Propriedades estruturais e eletrônicas do nitrofulereno usando a Teoria do Funcional da Densidade (DFT)
inferred← citeshttps://doi.org/10.6084/m9.figshare.7813130openalex-snapshot
Additional file 1 of Automated simultaneous assignment of bond orders and formal charges
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