Recently I came across a NIPS2015 paper from Vartak et al that describes a system (APIs + visual frontend) to support the iterative model building process. The problem they are addressing is common one in most machine learning settings – building multiple models (different type) using various features and identifying one or more optimal models to […]
Exploring ChEMBL Targets with Neo4j
As part of an internal project I’ve recently started working with Neo4j for representing and querying relationships between entities (targets, compounds, etc.). What has really caught my attention is the Cypher graph query language – by allowing you to construct queries using graph notation, many tasks that would be complex or tedious in a traditonal […]
Surveying the Opinion of Chemists
As part of a project I was wondering about reports of surveys that collected chemists assessments of differnt things. More specifically, I wasn’t looking for crowd-sourcing efforts for data curation (such as the in the Spectral Game) or data collection. Rather, I was interested in reports where somebody asked a group of chemists what they […]
Post-doc (Molecular Informatics) Opening at NCATS
I have a post-doc opening in the Informatics group at NCATS, to work on computational aspects of high throughput combination screening – topics will include predicting drug combination response, visualizing large combination screens (> 5000 combinations) and so on. The NCATS combination screening platform thas tested more than 65,000 compound combinations (in checkerboard style which […]
Applications Invited for CSA Trust Grant for 2015
The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2015. Purpose of the Grants The Grant […]