TY  - JOUR
AB  - Prediction of chemical bioactivity and physical properties has been one of the most important applications of statistical and more recently, machine learning and artificial intelligence methods in chemical sciences. This field of research, broadly known as quantitative structure-activity relationships (QSAR) modeling, has developed many important algorithms and has found a broad range of applications in physical organic and medicinal chemistry in the past 55+ years. This Perspective summarizes recent technological advances in QSAR modeling but it also highlights the applicability of algorithms, modeling methods, and validation practices developed in QSAR to a wide range of research areas outside of traditional QSAR boundaries including synthesis planning, nanotechnology, materials science, biomaterials, and clinical informatics. As modern research methods generate rapidly increasing amounts of data, the knowledge of robust data-driven modelling methods professed within the QSAR field can become essential for scientists working both within and outside of chemical research. We hope that this contribution highlighting the generalizable components of QSAR modeling will serve to address this challenge.
AU  - Muratov, E.N.*
AU  - Bajorath, J.*
AU  - Sheridan, R.P.*
AU  - Tetko, I.V.
AU  - Filimonov, D.*
AU  - Poroikov, V.*
AU  - Oprea, T.I.*
AU  - Baskin, I.I.*
AU  - Varnek, A.*
AU  - Roitberg, A.*
AU  - Isayev, O.*
AU  - Curtalolo, S.*
AU  - Fourches, D.*
AU  - Cohen, Y.*
AU  - Aspuru-Guzik, A.*
AU  - Winkler, D.A.*
AU  - Agrafiotis, D.*
AU  - Cherkasov, A.*
AU  - Tropsha, A.*
C1  - 59031
C2  - 48486
CY  - Thomas Graham House, Science Park, Milton Rd, Cambridge Cb4 0wf, Cambs, England
SP  - 3525-3564
TI  - QSAR without borders.
JO  - Chem. Soc. Rev.
VL  - 49
IS  - 11
PB  - Royal Soc Chemistry
PY  - 2020
SN  - 0306-0012
ER  - 

TY  - JOUR
AB  - Correction for 'QSAR without borders' by Eugene N. Muratov et al., Chem. Soc. Rev., 2020, DOI: ; 10.1039/d0cs00098a.
AU  - Muratov, E.N.*
AU  - Bajorath, J.*
AU  - Sheridan, R.P.*
AU  - Tetko, I.V.
AU  - Filimonov, D.*
AU  - Poroikov, V.*
AU  - Oprea, T.I.*
AU  - Baskin, I.I.*
AU  - Varnek, A.*
AU  - Roitberg, A.*
AU  - Isayev, O.*
AU  - Curtarolo, S.*
AU  - Fourches, D.*
AU  - Cohen, Y.*
AU  - Aspuru-Guzik, A.*
AU  - Winkler, D.A.*
AU  - Agrafiotis, D.*
AU  - Cherkasov, A.*
AU  - Tropsha, A.*
C1  - 59382
C2  - 48791
CY  - Thomas Graham House, Science Park, Milton Rd, Cambridge Cb4 0wf, Cambs, England
SP  - 3716
TI  - QSAR without borders (vol 10, pg 531, 2020).
JO  - Chem. Soc. Rev.
VL  - 49
IS  - 11
PB  - Royal Soc Chemistry
PY  - 2020
SN  - 0306-0012
ER  - 

TY  - JOUR
AB  - Visualization of dynamic functional and molecular events in an unperturbed in vivo environment is essential for understanding the complex biology of living organisms and of disease state and progression. To this end, optoacoustic (photoacoustic) sensing and imaging have demonstrated the exclusive capacity to maintain excellent optical contrast and high resolution in deep-tissue observations, far beyond the penetration limits of modern microscopy. Yet, the time domain is paramount for the observation and study of complex biological interactions that may be invisible in single snapshots of living systems. This review focuses on the recent advances in optoacoustic imaging assisted by smart molecular labeling and dynamic contrast enhancement approaches that enable new types of multiscale dynamic observations not attainable with other bio-imaging modalities. A wealth of investigated new research topics and clinical applications is further discussed, including imaging of large-scale brain activity patterns, volumetric visualization of moving organs and contrast agent kinetics, molecular imaging using targeted and genetically expressed labels, as well as three-dimensional handheld diagnostics of human subjects.
AU  - Dean-Ben, X.L.
AU  - Gottschalk, S.
AU  - Mc Larney, B.
AU  - Shoham, S.*
AU  - Razansky, D.
C1  - 50680
C2  - 42546
CY  - Cambridge
SP  - 2158-2198
TI  - Advanced optoacoustic methods for multiscale imaging of in vivo dynamics.
JO  - Chem. Soc. Rev.
VL  - 46
IS  - 8
PB  - Royal Soc Chemistry
PY  - 2017
SN  - 0306-0012
ER  -