Literature DB >> 32298123

Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources.

Henriëtte Willems1, Stephane De Cesco2, Fredrik Svensson3.   

Abstract

An increasing number of new drugs have their origin in small biotech or academia. In contrast to big pharma, these environments are often more limited in terms of resources, and this necessitates different approaches to the drug discovery process. In this review, we outline how computational methods can help advance drug discovery in a setting with more limited resources and we share what, based on our experience, are the best practices for these methods.

Mesh:

Year:  2020        PMID: 32298123     DOI: 10.1021/acs.jmedchem.9b02126

Source DB:  PubMed          Journal:  J Med Chem        ISSN: 0022-2623            Impact factor:   7.446


  7 in total

1.  An in silico pipeline for the discovery of multitarget ligands: A case study for epi-polypharmacology based on DNMT1/HDAC2 inhibition.

Authors:  Fernando D Prieto-Martínez; Eli Fernández-de Gortari; José L Medina-Franco; L Michel Espinoza-Fonseca
Journal:  Artif Intell Life Sci       Date:  2021-09-12

2.  Discovery of μ,δ-Opioid Receptor Dual-Biased Agonists That Overcome the Limitation of Prior Biased Agonists.

Authors:  Jin Hee Lee; Suh-Youn Shon; Woojin Jeon; Sung-Jun Hong; Junsu Ban; Do Sup Lee
Journal:  ACS Pharmacol Transl Sci       Date:  2021-04-06

3.  Energetics of Electron Pairs in Electrophilic Aromatic Substitutions.

Authors:  Julen Munárriz; Miguel Gallegos; Julia Contreras-García; Ángel Martín Pendás
Journal:  Molecules       Date:  2021-01-19       Impact factor: 4.411

4.  Assisting Multitargeted Ligand Affinity Prediction of Receptor Tyrosine Kinases Associated Nonsmall Cell Lung Cancer Treatment with Multitasking Principal Neighborhood Aggregation.

Authors:  Fahsai Nakarin; Kajjana Boonpalit; Jiramet Kinchagawat; Patcharapol Wachiraphan; Thanyada Rungrotmongkol; Sarana Nutanong
Journal:  Molecules       Date:  2022-02-11       Impact factor: 4.411

5.  MACAW: An Accessible Tool for Molecular Embedding and Inverse Molecular Design.

Authors:  Vincent Blay; Tijana Radivojevic; Jonathan E Allen; Corey M Hudson; Hector Garcia Martin
Journal:  J Chem Inf Model       Date:  2022-07-20       Impact factor: 6.162

6.  Rationality over fashion and hype in drug design.

Authors:  José L Medina-Franco; Karina Martinez-Mayorga; Eli Fernández-de Gortari; Johannes Kirchmair; Jürgen Bajorath
Journal:  F1000Res       Date:  2021-05-18

7.  Progress on open chemoinformatic tools for expanding and exploring the chemical space.

Authors:  José L Medina-Franco; Norberto Sánchez-Cruz; Edgar López-López; Bárbara I Díaz-Eufracio
Journal:  J Comput Aided Mol Des       Date:  2021-06-18       Impact factor: 4.179

  7 in total

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