PUBLICATIONS

Follow our technical publications on Google Scholar

Scroll down for recent recordings from conference talks (Covid times perks!)

Our ‘proof-of-principle’ development work on in silico design of safer pesticides was published in Science Advances:

 

 

 

 

 

 

 

 

 

 

 

 

 

Our method for adopting strategies from computational drug discovery to aid in designing safer chemicals was featured on the cover of RSC Green Chemistry:

Historical snippets from the development of our in silico safer chemical design approaches

Our early efforts in this area were recognized in Nature:

Nature article

Our subsequent design work in collaboration with the MoDRM team were highlighted in Science:

Science article

Conference recordings:

QSAR 2021: MUST, a Modular Uncertainty Scoring Tool that Integrates Mixed Toxicity Data Streams to Aid in (Q)SAR Model Development

QSAR 2021: Incorporating Active Site Mapping in Computational Models Predictive of Target-Specific Biological Activity

QSAR 2021: Harnessing ‘Big Data’ Toward the Design of Safer Pesticides: A Two-tier In Silico Approach for Minimizing Ecotoxicity and Tuning Kinetics and Thermodynamics of Pesticide Photodegradation

ACS GC&E 2021: Systems-Thinking Approach to Computational Design of Safer Pesticides