Methods

Published on 19 Dec 2022

Enhanced utility of AI/ML methods during lead optimization by inclusion of 3D ligand information

in In silico Methods and Artificial Intelligence for Drug Discovery

Leo S. Bleicher
Ton van Daelen
J. Dana Honeycutt
Moises Hassan
Jayaraman Chandrasekhar
William Shirley
Vickie Tsui
Uli Schmitz

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1074797

3,835 views
3 citations

Original Research

Published on 12 Dec 2022

In silico mapping of the dynamic interactions and structure-activity relationship of flavonoid compounds against the immune checkpoint programmed-cell death 1 pathway

in In silico Methods and Artificial Intelligence for Drug Discovery

Geraldo Rodrigues Sartori
Aline de Oliveira Albuquerque
Andrielly Henriques Santos-Costa
Luca Milério Andrade
Diego da Silva Almeida
Eduardo Menezes Gaieta
Jean Vieira Sampaio
Vitória Taiana de Melo Lima Albuquerque
João Hermínio Martins Da Silva

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1032587

2,234 views
1 citation

Review

Published on 02 Nov 2022

Artificial intelligence for antiviral drug discovery in low resourced settings: A perspective

in In silico Methods and Artificial Intelligence for Drug Discovery

Cyril T. Namba-Nzanguim
Gemma Turon
Conrad V. Simoben
Ian Tietjen
Luis J. Montaner
Simon M. N. Efange
Miquel Duran-Frigola
Fidele Ntie-Kang

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1013285

3,667 views
4 citations

Original Research

Published on 11 Oct 2022

Artificial intelligence platform, RADR®, aids in the discovery of DNA damaging agent for the ultra-rare cancer Atypical Teratoid Rhabdoid Tumors

in In silico Methods and Artificial Intelligence for Drug Discovery

Joseph McDermott
Drew Sturtevant
Umesh Kathad
Sudhir Varma
Jianli Zhou
Aditya Kulkarni
Neha Biyani
Caleb Schimke
William C. Reinhold
Fathi Elloumi

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1033395

2,985 views
3 citations

Methods

Published on 10 Oct 2022

In silico immunogenicity assessment for sequences containing unnatural amino acids: A method using existing in silico algorithm infrastructure and a vision for future enhancements

in In silico Methods and Artificial Intelligence for Drug Discovery

Aimee E. Mattei
Andres H. Gutierrez
William D. Martin
Frances E. Terry
Brian J. Roberts
Amy S. Rosenberg
Anne S. De Groot

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.952326

8,113 views
4 citations

Brief Research Report

Published on 05 Oct 2022

Ligand-based discovery of a novel GATA2 inhibitor targeting acute myeloid leukemia cells

in In silico Methods and Artificial Intelligence for Drug Discovery

Juan Bautista Menendez-Gonzalez
Kathryn E. Strange
Marcella Bassetto
Andrea Brancale
Neil P. Rodrigues
Salvatore Ferla

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1013229

2,354 views
1 citation

Perspective

Published on 04 Oct 2022

How artificial intelligence enables modeling and simulation of biological networks to accelerate drug discovery

in In silico Methods and Artificial Intelligence for Drug Discovery

Mauro DiNuzzo

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1019706

4,830 views
2 citations

Editorial

Published on 08 Sep 2022

Editorial: Development of COVID-19 therapies: Lessons learnt and ongoing efforts

in In silico Methods and Artificial Intelligence for Drug Discovery

Bruno O. Villoutreix
Claudio N. Cavasotto
Juan Fernandez-Recio

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1019705

474 views

Brief Research Report

Published on 08 Jul 2022

The Prospects of Monte Carlo Antibody Loop Modelling on a Fault-Tolerant Quantum Computer

in In silico Methods and Artificial Intelligence for Drug Discovery

Jonathan Allcock
Anna Vangone
Agnes Meyder
Stanislaw Adaszewski
Martin Strahm
Chang-Yu Hsieh
Shengyu Zhang

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.908870

2,861 views
6 citations

Mini Review

Published on 26 May 2022

Overcoming Market Failures in Pandemic Drug Discovery Through Open Science: A Canadian Solution

in In silico Methods and Artificial Intelligence for Drug Discovery

E. Richard Gold
Aled M. Edwards

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.898654

5,834 views
3 citations

Review

Published on 10 May 2022

Peptide-Based Strategies Against SARS-CoV-2 Attack: An Updated In Silico Perspective

in In silico Methods and Artificial Intelligence for Drug Discovery

G. Moroy
P. Tuffery

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.899477

4,254 views
8 citations

Mini Review

Published on 10 May 2022

Furin and COVID-19: Structure, Function and Chemoinformatic Analysis of Representative Active Site Inhibitors

in In silico Methods and Artificial Intelligence for Drug Discovery

Bruno O. Villoutreix
Iker Badiola
Abdel-Majid Khatib

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.899239

5,435 views
7 citations

Perspective

Published on 07 Feb 2022

Deep Machine Learning for Computer-Aided Drug Design

in In silico Methods and Artificial Intelligence for Drug Discovery

Jürgen Bajorath

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.829043

6,677 views
12 citations

Review

Published on 25 Jan 2022

Is Covid-19 Severity Associated With ACE2 Degradation?

in In silico Methods and Artificial Intelligence for Drug Discovery

Ugo Bastolla
Patrick Chambers
David Abia
Maria-Laura Garcia-Bermejo
Manuel Fresno

Frontiers in Drug Discovery

doi 10.3389/fddsv.2021.789710

9,231 views
29 citations

Original Research

Published on 27 Oct 2021

Deep Learning Prediction of Adverse Drug Reactions in Drug Discovery Using Open TG–GATEs and FAERS Databases

in In silico Methods and Artificial Intelligence for Drug Discovery

Attayeb Mohsen
Lokesh P. Tripathi
Kenji Mizuguchi

Frontiers in Drug Discovery

doi 10.3389/fddsv.2021.768792

9,744 views
16 citations

Specialty Grand Challenge

Published on 28 Jul 2021

Grand Challenges of Computer-Aided Drug Design: The Road Ahead

in In silico Methods and Artificial Intelligence for Drug Discovery

José L. Medina-Franco

Frontiers in Drug Discovery

doi 10.3389/fddsv.2021.728551

13,592 views
24 citations

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Articles

Enhanced utility of AI/ML methods during lead optimization by inclusion of 3D ligand information

In silico mapping of the dynamic interactions and structure-activity relationship of flavonoid compounds against the immune checkpoint programmed-cell death 1 pathway

Artificial intelligence for antiviral drug discovery in low resourced settings: A perspective

Artificial intelligence platform, RADR®, aids in the discovery of DNA damaging agent for the ultra-rare cancer Atypical Teratoid Rhabdoid Tumors

In silico immunogenicity assessment for sequences containing unnatural amino acids: A method using existing in silico algorithm infrastructure and a vision for future enhancements

Ligand-based discovery of a novel GATA2 inhibitor targeting acute myeloid leukemia cells

How artificial intelligence enables modeling and simulation of biological networks to accelerate drug discovery

Editorial: Development of COVID-19 therapies: Lessons learnt and ongoing efforts

The Prospects of Monte Carlo Antibody Loop Modelling on a Fault-Tolerant Quantum Computer

Overcoming Market Failures in Pandemic Drug Discovery Through Open Science: A Canadian Solution

Peptide-Based Strategies Against SARS-CoV-2 Attack: An Updated In Silico Perspective

Furin and COVID-19: Structure, Function and Chemoinformatic Analysis of Representative Active Site Inhibitors

Deep Machine Learning for Computer-Aided Drug Design

Is Covid-19 Severity Associated With ACE2 Degradation?

Deep Learning Prediction of Adverse Drug Reactions in Drug Discovery Using Open TG–GATEs and FAERS Databases

Grand Challenges of Computer-Aided Drug Design: The Road Ahead