Douglas Pires

mmCSM-PPI: predicting the effects of multiple point mutations on protein-protein interactions.

Carlos HM Rodrigues, Douglas EV Pires, David B Ascher

Journal article  |  2021  |  Nucleic Acids Research

Protein-protein interactions play a crucial role in all cellular functions and biological processes and mutations leading to their..

A comparative analysis of sepsis digital phenotyping methods

Anna Fedyukova, Douglas Pires, Daniel Capurro

Conference Proceedings  |  2021  |  2021 Australasian Computer Science Week Multiconference

Health data captured in Electronic health records (EHRs) have enabled the development of computational approaches to improve patie..

Exploring the structural distribution of genetic variation in SARS-CoV-2 with the COVID-3D online resource (vol 52, pg 999, 2020)

Stephanie Portelli, Moshe Olshansky, Carlos HM Rodrigues, Elston N D'Souza, Yoochan Myung, Michael Silk, Azadeh Alavi, Douglas EV Pires, David B Ascher

Journal article  |  2021  |  Nature Genetics

Unveiling six potent and highly selective antileishmanial agents via the open source compound collection 'Pathogen Box' against antimony-sensitive and -resistant Leishmania braziliensis

Juliano A Souza Silva, Luiza G Tunes, Roney S Coimbra, David B Ascher, Douglas E Pires, Rubens L Monte-Neto

Journal article  |  2021  |  Biomedicine & Pharmacotherapy

Despite all efforts to provide new chemical entities to tackle leishmaniases, we are still dependent on a the limited drug arsenal..

Identifying Genotype-Phenotype Correlations via Integrative Mutation Analysis.

Edward Airey, Stephanie Portelli, Joicymara S Xavier, Yoo Chan Myung, Michael Silk, Malancha Karmakar, João PL Velloso, Carlos HM Rodrigues, Hardik H Parate, Anjali Garg, Raghad Al-Jarf, Lucy Barr, Juliana A Geraldo, Pâmela M Rezende, Douglas EV Pires, David B Ascher

Journal article  |  2021  |  Methods in molecular biology (Clifton, N.J.)

Mutations in protein-coding regions can lead to large biological changes and are associated with genetic conditions, including can..

ThermoMutDB: a thermodynamic database for missense mutations.

Joicymara S Xavier, Thanh-Binh Nguyen, Malancha Karmarkar, Stephanie Portelli, Pâmela M Rezende, João PL Velloso, David B Ascher, Douglas EV Pires

Journal article  |  2020  |  Nucleic Acids Research

Proteins are intricate, dynamic structures, and small changes in their amino acid sequences can lead to large effects on their fol..

Prediction of rifampicin resistance beyond the RRDR using structure-based machine learning approaches.

Stephanie Portelli, Yoochan Myung, Nicholas Furnham, Sundeep Chaitanya Vedithi, Douglas EV Pires, David B Ascher

Journal article  |  2020  |  Scientific Reports

Rifampicin resistance is a major therapeutic challenge, particularly in tuberculosis, leprosy, P. aeruginosa and S. aureus infecti..

DynaMut2: Assessing changes in stability and flexibility upon single and multiple point missense mutations

Carlos HM Rodrigues, Douglas EV Pires, David B Ascher

Journal article  |  2020  |  Protein Science

Predicting the effect of missense variations on protein stability and dynamics is important for understanding their role in diseas..

Exploring the structural distribution of genetic variation in SARS-CoV-2 with the COVID-3D online resource

Stephanie Portelli, Moshe Olshansky, Carlos HM Rodrigues, Elston N D'Souza, Yoochan Myung, Michael Silk, Azadeh Alavi, Douglas E Pires, David B Ascher

Journal article  |  2020  |  Nature Genetics

mycoCSM: Using Graph-Based Signatures to Identify Safe Potent Hits against Mycobacteria

Douglas E Pires, David B Ascher

Journal article  |  2020  |  Journal of Chemical Information and Modeling

Development of new potent, safe drugs to treat Mycobacteria has proven to be challenging, with limited hit rates of initial screen..