Combining Metabolite-Based Pharmacophores with Bayesian Machine Learning Models for Mycobacterium tuberculosis Drug Discovery
Integrated computational approaches for Mycobacterium tuberculosis (Mtb) are useful to
identify new molecules that could lead to future tuberculosis (TB) drugs. Our approach uses …
identify new molecules that could lead to future tuberculosis (TB) drugs. Our approach uses …
Combining Cheminformatics Methods and Pathway Analysis to Identify Molecules with Whole-Cell Activity Against Mycobacterium Tuberculosis
Purpose New strategies for developing inhibitors of Mycobacterium tuberculosis (Mtb) are
required in order to identify the next generation of tuberculosis (TB) drugs. Our approach …
required in order to identify the next generation of tuberculosis (TB) drugs. Our approach …
Machine Learning Models for Mycobacterium tuberculosis In Vitro Activity: Prediction and Target Visualization
TR Lane, F Urbina, L Rank, J Gerlach… - Molecular …, 2021 - ACS Publications
Tuberculosis (TB) is a major global health challenge, with approximately 1.4 million deaths
per year. There is still a need to develop novel treatments for patients infected with …
per year. There is still a need to develop novel treatments for patients infected with …
Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery
S Ekins, JS Freundlich, JV Hobrath… - Pharmaceutical …, 2014 - Springer
Purpose Tuberculosis treatments need to be shorter and overcome drug resistance. Our
previous large scale phenotypic high-throughput screening against Mycobacterium …
previous large scale phenotypic high-throughput screening against Mycobacterium …
Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery
Tuberculosis is a global health dilemma. In 2016, the WHO reported 10.4 million incidences
and 1.7 million deaths. The need to develop new treatments for those infected with …
and 1.7 million deaths. The need to develop new treatments for those infected with …
A collaborative database and computational models for tuberculosis drug discovery
The search for molecules with activity against Mycobacterium tuberculosis (Mtb) is
employing many approaches in parallel including high throughput screening and …
employing many approaches in parallel including high throughput screening and …
Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets
S Ekins, JS Freundlich - Pharmaceutical research, 2011 - Springer
Purpose The search for small molecules with activity against Mycobacterium tuberculosis
(Mtb) increasingly uses high throughput screening and computational methods. Several …
(Mtb) increasingly uses high throughput screening and computational methods. Several …
Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis
S Ekins, R Pottorf, RC Reynolds… - Journal of chemical …, 2014 - ACS Publications
Selecting and translating in vitro leads for a disease into molecules with in vivo activity in an
animal model of the disease is a challenge that takes considerable time and money. As an …
animal model of the disease is a challenge that takes considerable time and money. As an …
Enhancing Hit Identification in Mycobacterium tuberculosis Drug Discovery Using Validated Dual-Event Bayesian Models
High-throughput screening (HTS) in whole cells is widely pursued to find compounds active
against Mycobacterium tuberculosis (Mtb) for further development towards new tuberculosis …
against Mycobacterium tuberculosis (Mtb) for further development towards new tuberculosis …
Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery
We are witnessing the growing menace of both increasing cases of drug-sensitive and drug-
resistant Mycobacterium tuberculosis strains and the challenge to produce the first new …
resistant Mycobacterium tuberculosis strains and the challenge to produce the first new …