Computer-aided drug design: time to play with novel chemical matter

Fragment Database FDB-17

(2017) Ricardo Visini et al.   Journal of Chemical Information and Modeling

Deep learning for computational chemistry

(2017) Garrett B. Goh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Advances in the field of single-particle cryo-electron microscopy over the last decade

(2017) Joachim Frank   Nature Protocols

A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density

(2017) Nicholas M. Pearce et al.   Nature Communications

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

(2016) Symon Gathiaka et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics

(2016) Phani Ghanakota et al.   JOURNAL OF MEDICINAL CHEMISTRY

Dynamic undocking and the quasi-bound state as tools for drug discovery

(2016) Sergio Ruiz-Carmona et al.   Nature Chemistry

DNA-encoded chemistry: enabling the deeper sampling of chemical space

(2016) Robert A. Goodnow et al.   NATURE REVIEWS DRUG DISCOVERY

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability

(2015) F. Chevillard et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Integrative, dynamic structural biology at atomic resolution—it's about time

(2015) Henry van den Bedem et al.   NATURE METHODS

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

Beware of docking!

(2015) Yu-Chian Chen   TRENDS IN PHARMACOLOGICAL SCIENCES

Trends in structural coverage of the protein universe and the impact of the Protein Structure Initiative

(2014) K. Khafizov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Estimation of the size of drug-like chemical space based on GDB-17 data

(2013) P. G. Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The perspectives of computational chemistry modeling

(2011) Igor V. Tetko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

(2011) I. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural models in the assessment of protein druggability based on HTS data

(2009) Anvita Gupta et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Binding Site Detection and Druggability Index from First Principles

(2009) Jesus Seco et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation

(2009) Olgun Guvench et al.   PLoS Computational Biology

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY