Peter Willett

Yvonne Connolly Martin

Three-dimensional structural information often provides the key to discovering or designing bioactive molecules and compounds. This volume covers the principal computational techniques for processing three-dimensional structures of small molecules and compounds. It describes database construction and searching, analysis of structure-activity relationships by pharmacophore mapping and QSAR, prediction of biological potency of small molecules and compounds by QSAR and by docking to macromolecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.

Three-dimensional Techniques and Applications

Designing Bioactive Molecules

The Thoroughbred

Julie McLeod

Val Gillet

Gobinda Chowdhury

This book constitutes the proceedings of the 13th International Conference on Transforming Digital Worlds, iConference 2018, held in Sheffield, UK, in March 2018. The 42 full papers and 40 short papers presented together with the abstracts of 3 invited talks in this volume were carefully reviewed and selected from 219 submissions. The papers address topics such as social media; communication studies and online communities; mobile information and cloud computing; data mining and data analytics; information retrieval; information behaviour and digital literacy; digital curation; and information education and libraries.

13th International Conference, iConference 2018, Sheffield, UK, March 25-28, 2018, Proceedings

Transforming Digital Worlds

Gobinda G. Chowdhury

13th International Conference, IConference 2018, Sheffield, UK, March 25-28, 2018, Proceedings

Peter Willett

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