Chemoinformatics: an application domain for information retrieval techniques
Proceedings of the 27th annual international ACM SIGIR conference on Research and development in information retrieval
Grid-enabled data warehousing for molecular engineering
Parallel Computing - Special issue: High-performance parallel bio-computing
A proposal for chemical information retrieval evaluation
Proceedings of the 1st ACM workshop on Patent information retrieval
Chemoinformatics—an introduction for computer scientists
ACM Computing Surveys (CSUR)
Graph kernels based on tree patterns for molecules
Machine Learning
PRIB '09 Proceedings of the 4th IAPR International Conference on Pattern Recognition in Bioinformatics
A tree based method for the rapid screening of chemical fingerprints
WABI'09 Proceedings of the 9th international conference on Algorithms in bioinformatics
Data structures for accelerating Tanimoto queries on real valued vectors
WABI'10 Proceedings of the 10th international conference on Algorithms in bioinformatics
Bit-vector algorithms for binary constraint satisfaction and subgraph isomorphism
Journal of Experimental Algorithmics (JEA)
Bridging the Gap Between Neural Network and Kernel Methods: Applications to Drug Discovery
Proceedings of the 2011 conference on Neural Nets WIRN10: Proceedings of the 20th Italian Workshop on Neural Nets
Storytelling in entity networks to support intelligence analysts
Proceedings of the 18th ACM SIGKDD international conference on Knowledge discovery and data mining
Patent images - a glass-encased tool: opening the case
Proceedings of the 12th International Conference on Knowledge Management and Knowledge Technologies
WABI'12 Proceedings of the 12th international conference on Algorithms in Bioinformatics
LINGO-DOSM: LINGO for descriptors of outline shape of molecules
ACIIDS'13 Proceedings of the 5th Asian conference on Intelligent Information and Database Systems - Volume Part II
Proceedings of the 19th ACM SIGKDD international conference on Knowledge discovery and data mining
Hi-index | 0.00 |
Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.