Welcome to Sirimulla Research Group
We are a computer aided drug discovery lab, developing and using computational tools for drug discovery research. Our main research interests include developing novel therapeutic agents by using structure based and ligand based drug design methods and understanding non-covalent interactions in protein-ligands complexes.
We are a computer aided drug discovery lab, developing and using computational tools for drug discovery research. Our main research interests include developing novel therapeutic agents by using structure based and ligand based drug design methods and understanding non-covalent interactions in protein-ligands complexes.
News
September 2021
Our lab received NIH R03 funding in the amount of $304,000. This funding will be used to develop AI based tools for predicitng Xenobiotic Subcellular Localization.
August 2021
Our recent work on predicting GPCR biased agonism is now published in Journal of Chemical Information and Modeling. BiasNet: A model to predict ligand bias towards GPCR signaling (link).
May 2021
Story of our published machine learning platform in the news. El Paso HeraldPost.
Our paper on predicting anti-SARS-CoV-2 activities is now published in Nature Machine Intelligence. A machine learning platform to estimate anti-SARS-CoV-2 activities
Congratulations to Julian Franco on his graduation.
January 2021DIAL-2020: A suite of machine learning models to estimate Anti-SARS-CoV-2 activities
Our collaborative paper with Oprea lab(UNM) is now published in Nucleic Acids Research. DrugCentral 2021 supports drug discovery and repositioning
November 2020
Govinda KC successfully defended his PHD dissertation. Congratulations on his graduation. Govinda accepted data analyst position with US army technical command
March 2020
Dr. Sirimulla will be speaking at openeye CUP meeting on March 11th 2020 in Santa Fe, NM .
Dr. Sirimulla will be chairing symposium on "Machine Learning for Drug Discovery" at Spring 2020 ACS National meeting in Philadelphia, PA on March 23rd 2020.
Feb 2020
Dr. Sirimulla will be attending and presenting at MIT AIDM meeting in Boston, MA on Feb 27-28 2020.
2019
Our manuscript "An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains" is now accepted for publication in Nature Scientific Reports.
Our kinase-ligand pki predictive model (KinasepKipred) paper is now available on @biorxivpreprint https://www.biorxiv.org/content/10.1101/798561v1 .
Dr. Sirimulla will be chairing a session on machine learning applications for drug discovery at the 259th ACS National meeting in Philadelphia March 22-26 2016.
Dr. Sirimulla will be presenting at AAPS PharmSci360 on November 4th 2019.
Govinda KC has attended summer MOLSSI workshop at TACC, Austin.
Our manuscript "Discovery of GlyT2 Inhibitors using Structure-based Pharmacophore Screening and Selectivity studies by FEP+ Calculations" accepted in ACS Med. Chem. Letters
Congratulations to our group member "Ibrahim Salama" for winning "Best Undergraduate Student Presentation" for the Engineering, Applied & Computational Sciences category at the Spring 2019 COURI symposium.
2018
Our manuscript on new improved Free Energy Perturbation FEP+ protocol is now available on ChemRxiv.doi.org/10.26434/chemrxiv.6204167.v1
Our manuscript on Deep learning based scoring function is now available on ChemRxiv. doi.org/10.26434/chemrxiv.6159143.v1
Dr. Sirimulla is organizing a symposium on "machine learning scoring functions" at the 2018 Fall ACS National Meeting in Boston.
Lab member Daniel Castaneda Mogollon presented "OpenDMPK: An Open Source Toolkit for the Prediction of Drug Metabolism and Pharmacokinetic Properties" at the Medical Center of the Americas Foundation.
Lab members Ibrahim Salama and Claire Govea presented a poster at UTEP Spring COURi symposium.
Dr. Sirimulla presented "DLSCORE: deeplearning based scoring fucntion for reliable protein-ligand scoring" at the 2018 Spring ACS National Meeting in New Orleans.
Our research group attended Openeye Scientific CUP meeting in Santa Fe, NM
Dr. Sirimulla is serving as a reviewer for NIH DDNS and Molecular Probes study section.
Dr. Sirimulla received BBRC pilot grant to design novel drugs for axon degeneration.
Dr. Sirimulla attended Gordon Research Conference- Computer Aided Drug Discovery in Mount Snow, vermont.
Welcome Neetha Mohan, postdocotoral researcher from Osaka University, who will be joining our lab in May.
Miguel Rivera, Undergraduate Research Assistant, presented a oral and poster presentation at ACS National Conference San Francisco.
Welcome Filip Fratev, postdoctoral scholar, from Bulgarian Academy of Sciences to our group.
Congratulations to our group member "Gerardo Uranga" who recieved summer intership offer from Microsoft.
Our Manuscript on sulfur (chalcogen) bonding in protein-ligand complexes is now published in JCIM.
Our group member "Miguel Rivera" attended "Hands on Worshop on computational Biophysics" on Dec 12-16 2016, in San Franscisco.
Dr. Sirimulla is organizing a session on "Advances in Highthrough put screening" at the 252st ACS National meeting in San Franscisco April 2-6 2017.
Congratulations to our group member, Mathew Koebel on winning the best poster award at the EVB2016, Uppsala, Sweden.
Mathew featured on STLCOP website: World-Wide Impact
Congratulations to Mathew Koebel for receiving Outstanding undergraduate poster award at the ACS National Meeting in San Diego.
Dr. Sirimulla and Mathew Koebel featured on STLCOP website.
https://www.stlcop.edu/news/computer-aided-drug-discovery.html
Dr. Sirimulla chaired a session on datamining of chemical databases at the 251st ACS National meeting in San Diego March 13-17 2016.
Congratulations to Mathew Koebel for receiving Honorable mention award at the 2015 UTEP COURI symposium.
