Special Issue: Chemoinformatics

Chemoinformatics techniques were originally developed for the construction and searching of large archives of chemical structures but they were soon applied to problems in drug discovery and are now playing an increasingly important role in many additional areas of chemistry. This Special Issue contains seven original research articles and four review articles that provide an introduction to several aspects of this rapidly developing field.

[1]  A. Odermatt,et al.  Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases , 2015, Molecules.

[2]  Sabina Podlewska,et al.  Extremely Randomized Machine Learning Methods for Compound Activity Prediction , 2015, Molecules.

[3]  Daisuke Kihara,et al.  Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery , 2015, Molecules.

[4]  S. Winters-Hilt,et al.  Nanopore Event-Transduction Signal Stabilization for Wide pH Range under Extreme Chaotrope Conditions , 2016, Molecules.

[5]  I. Tetko,et al.  Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds , 2015, Molecules.

[6]  P. Ruggerone,et al.  A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds , 2015, Molecules.

[7]  Mohammed Mumtaz Al-Dabbagh,et al.  A Quantum-Based Similarity Method in Virtual Screening , 2015, Molecules.

[8]  Guanyu Wang.  Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics , 2016, Molecules.

[9]  Kwong-Sak Leung,et al.  Low-Quality Structural and Interaction Data Improves Binding Affinity Prediction via Random Forest , 2015, Molecules.

[10]  So Yeon Kim,et al.  Recent Advances in Developing Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylases and Their Therapeutic Implications , 2015, Molecules.

[11]  Johann Gasteiger,et al.  Chemoinformatics: Achievements and Challenges, a Personal View , 2016, Molecules.